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Isoquinolines and derivatives

Isoquinolines and derivatives

Aromatic heterocyclic organic compounds that consist of a benzene ring fused to a pyridine ring; they are structural isomers of quinoline. Includes compounds that are derived from isoquinolines.
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1 – 15 of 20 results
1

Papaverine hydrochloride, 99%, Thermo Scientific Chemicals

CAS: 61-25-6 Molecular Formula: C20H21NO4·ClH Molecular Weight (g/mol): 375.85 MDL Number: MFCD00012745 InChI Key: UOTMYNBWXDUBNX-UHFFFAOYSA-N Synonym: papaverine hydrochloride,cardiospan,cardoverina,dispamil,drapavel,forpavin,papalease,papaversan,pavatest,paverolan PubChem CID: 6084 IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl

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PubChem CID 6084
CAS 61-25-6
Molecular Weight (g/mol) 375.85
MDL Number MFCD00012745
SMILES COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Synonym papaverine hydrochloride,cardiospan,cardoverina,dispamil,drapavel,forpavin,papalease,papaversan,pavatest,paverolan
IUPAC Name 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride
InChI Key UOTMYNBWXDUBNX-UHFFFAOYSA-N
Molecular Formula C20H21NO4·ClH
2

3-Hydroxyisoquinoline, 99%, Thermo Scientific Chemicals

CAS: 7651-81-2 Molecular Formula: C9H7NO Molecular Weight (g/mol): 145.161 MDL Number: MFCD00075524 InChI Key: GYPOFOQUZZUVQL-UHFFFAOYSA-N Synonym: 3-hydroxyisoquinoline,isoquinolin-3-ol,isoquinolin-3 2h-one,3-isoquinolinol,2,3-dihydroisoquinolin-3-one,3 2h-isoquinolinone,2h-3-isoquinolone,zlchem 163,3-hydroxy-isoquinoline,3-isoquinolinol 9ci PubChem CID: 2736554 IUPAC Name: 2H-isoquinolin-3-one SMILES: C1=CC2=CC(=O)NC=C2C=C1

PubChem CID 2736554
CAS 7651-81-2
Molecular Weight (g/mol) 145.161
MDL Number MFCD00075524
SMILES C1=CC2=CC(=O)NC=C2C=C1
Synonym 3-hydroxyisoquinoline,isoquinolin-3-ol,isoquinolin-3 2h-one,3-isoquinolinol,2,3-dihydroisoquinolin-3-one,3 2h-isoquinolinone,2h-3-isoquinolone,zlchem 163,3-hydroxy-isoquinoline,3-isoquinolinol 9ci
IUPAC Name 2H-isoquinolin-3-one
InChI Key GYPOFOQUZZUVQL-UHFFFAOYSA-N
Molecular Formula C9H7NO
3

3,4-Dihydro-2H-isoquinolin-1-one, 98%, Thermo Scientific Chemicals

CAS: 1196-38-9 Molecular Formula: C9H9NO Molecular Weight (g/mol): 147.18 InChI Key: YWPMKTWUFVOFPL-UHFFFAOYSA-N Synonym: 3,4-dihydroisoquinolin-1 2h-one,1,2,3,4-tetrahydroisoquinolin-1-one,1 2h-isoquinolinone, 3,4-dihydro,3,4-dihydroisocarbostyril,1-oxo-1,2,3,4-tetrahydroisoquinoline,3,4-dihydro-1 2h-isoquinolinone,3,4-dihydro-1h-isoquinolin-1-one,dihydroisoquinolone,3nuu,1-keto-1,2,3,4-tetrahydroisoquinoline PubChem CID: 150896 IUPAC Name: 3,4-dihydro-2H-isoquinolin-1-one SMILES: C1CNC(=O)C2=CC=CC=C21

PubChem CID 150896
CAS 1196-38-9
Molecular Weight (g/mol) 147.18
SMILES C1CNC(=O)C2=CC=CC=C21
Synonym 3,4-dihydroisoquinolin-1 2h-one,1,2,3,4-tetrahydroisoquinolin-1-one,1 2h-isoquinolinone, 3,4-dihydro,3,4-dihydroisocarbostyril,1-oxo-1,2,3,4-tetrahydroisoquinoline,3,4-dihydro-1 2h-isoquinolinone,3,4-dihydro-1h-isoquinolin-1-one,dihydroisoquinolone,3nuu,1-keto-1,2,3,4-tetrahydroisoquinoline
IUPAC Name 3,4-dihydro-2H-isoquinolin-1-one
InChI Key YWPMKTWUFVOFPL-UHFFFAOYSA-N
Molecular Formula C9H9NO
4

Thermo Scientific Chemicals Atracurium besylate, 96%

CAS: 64228-81-5 Molecular Formula: C53H72N2O12·2C6H5O3S Molecular Weight (g/mol): 1243.49 InChI Key: XXZSQOVSEBAPGS-UHFFFAOYSA-L Synonym: atracurium besylate,atracurium besilate,tracrium,atracurii besilas,besilate d'atracurium,besilato de atracurio,tracrium preservative free,atracurii besilas inn-latin,bw 33a PubChem CID: 47320 ChEBI: CHEBI:2915 IUPAC Name: benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]

PubChem CID 47320
CAS 64228-81-5
Molecular Weight (g/mol) 1243.49
ChEBI CHEBI:2915
SMILES C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]
Synonym atracurium besylate,atracurium besilate,tracrium,atracurii besilas,besilate d'atracurium,besilato de atracurio,tracrium preservative free,atracurii besilas inn-latin,bw 33a
IUPAC Name benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
InChI Key XXZSQOVSEBAPGS-UHFFFAOYSA-L
Molecular Formula C53H72N2O12·2C6H5O3S
5

1,8-Naphthalimide, 98%, Thermo Scientific Chemicals

CAS: 81-83-4 Molecular Formula: C12H7NO2 Molecular Weight (g/mol): 197.193 MDL Number: MFCD00006920 InChI Key: XJHABGPPCLHLLV-UHFFFAOYSA-N Synonym: 1,8-naphthalimide,naphthalimide,1h-benz de isoquinoline-1,3 2h-dione,1h-benzo de isoquinoline-1,3 2h-dione,1,8-naphthalenedicarboximide,benzo de isoquinoline-1,3-dione,unii-gi0tv19gbn,naphthalene-1,8-dicarboximide,gi0tv19gbn PubChem CID: 66491 IUPAC Name: benzo[de]isoquinoline-1,3-dione SMILES: C1=CC2=C3C(=C1)C(=O)NC(=O)C3=CC=C2

PubChem CID 66491
CAS 81-83-4
Molecular Weight (g/mol) 197.193
MDL Number MFCD00006920
SMILES C1=CC2=C3C(=C1)C(=O)NC(=O)C3=CC=C2
Synonym 1,8-naphthalimide,naphthalimide,1h-benz de isoquinoline-1,3 2h-dione,1h-benzo de isoquinoline-1,3 2h-dione,1,8-naphthalenedicarboximide,benzo de isoquinoline-1,3-dione,unii-gi0tv19gbn,naphthalene-1,8-dicarboximide,gi0tv19gbn
IUPAC Name benzo[de]isoquinoline-1,3-dione
InChI Key XJHABGPPCLHLLV-UHFFFAOYSA-N
Molecular Formula C12H7NO2
6

3,4,9,10-Perylenetetracarboxylic diimide, Thermo Scientific Chemicals

CAS: 81-33-4 Molecular Formula: C24H10N2O4 Molecular Weight (g/mol): 390.354 MDL Number: MFCD00024144 InChI Key: KJOLVZJFMDVPGB-UHFFFAOYSA-N Synonym: perylimid,3,4,9,10-perylenetetracarboxylic diimide,perylenediimide,3,4,9,10-perylenetetracarboxylic acid diimide,perylene-3,4:9,10-tetracarboxydiimide,unii-63nli8842l,anthra 2,1,9-def:6,5,10-d'e'f' diisoquinoline-1,3,8,10 2h,9h-tetrone,anthra 2,1,9-def:6,5,10-d'e'f' diisoquinoline-1,3,8,10 2h,9h-tetraone,isoquino 4',5',6':6,5,10 anthra 2,1,9-def isoquinoline-1,3,8,10 2h,9h-tetrone PubChem CID: 66475 ChEBI: CHEBI:52753 SMILES: C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O

PubChem CID 66475
CAS 81-33-4
Molecular Weight (g/mol) 390.354
ChEBI CHEBI:52753
MDL Number MFCD00024144
SMILES C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O
Synonym perylimid,3,4,9,10-perylenetetracarboxylic diimide,perylenediimide,3,4,9,10-perylenetetracarboxylic acid diimide,perylene-3,4:9,10-tetracarboxydiimide,unii-63nli8842l,anthra 2,1,9-def:6,5,10-d'e'f' diisoquinoline-1,3,8,10 2h,9h-tetrone,anthra 2,1,9-def:6,5,10-d'e'f' diisoquinoline-1,3,8,10 2h,9h-tetraone,isoquino 4',5',6':6,5,10 anthra 2,1,9-def isoquinoline-1,3,8,10 2h,9h-tetrone
InChI Key KJOLVZJFMDVPGB-UHFFFAOYSA-N
Molecular Formula C24H10N2O4
7

4-Amino-1,8-naphthalimide, 95%, Thermo Scientific Chemicals

CAS: 1742-95-6 Molecular Formula: C12H8N2O2 Molecular Weight (g/mol): 212.21 MDL Number: MFCD00006921 InChI Key: SSMIFVHARFVINF-UHFFFAOYSA-N Synonym: 4-amino-1,8-naphthalimide,4-aminonaphthalimide,6-amino-benzo de isoquinoline-1,3-dione,6-amino-1h-benzo de isoquinoline-1,3 2h-dione,4-aminonaphthalene-1,8-dicarboximide,naphthalimide, 4-amino,dfp 1,1h-benz de isoquinoline-1,3 2h-dione, 6-amino,6-aminobenzo de isoquinoline-1,3-dione,parp inhibitor v, 4-ani PubChem CID: 1720 ChEBI: CHEBI:40071 SMILES: NC1=C2C=CC=C3C(=O)NC(=O)C(C=C1)=C23

PubChem CID 1720
CAS 1742-95-6
Molecular Weight (g/mol) 212.21
ChEBI CHEBI:40071
MDL Number MFCD00006921
SMILES NC1=C2C=CC=C3C(=O)NC(=O)C(C=C1)=C23
Synonym 4-amino-1,8-naphthalimide,4-aminonaphthalimide,6-amino-benzo de isoquinoline-1,3-dione,6-amino-1h-benzo de isoquinoline-1,3 2h-dione,4-aminonaphthalene-1,8-dicarboximide,naphthalimide, 4-amino,dfp 1,1h-benz de isoquinoline-1,3 2h-dione, 6-amino,6-aminobenzo de isoquinoline-1,3-dione,parp inhibitor v, 4-ani
InChI Key SSMIFVHARFVINF-UHFFFAOYSA-N
Molecular Formula C12H8N2O2
8

Isocarbostyril, 98%, Thermo Scientific Chemicals

CAS: 491-30-5 Molecular Formula: C9H7NO Molecular Weight (g/mol): 145.16 InChI Key: VDBNYAPERZTOOF-UHFFFAOYSA-N Synonym: 1-hydroxyisoquinoline,isoquinolin-1 2h-one,isocarbostyril,1-isoquinolinol,1 2h-isoquinolinone,isoquinolin-1-ol,isoquinolin-1-one,1 2h-isoquinolone,1-hydroxyisoquinolin,isoquinolinol PubChem CID: 10284 ChEBI: CHEBI:18350 IUPAC Name: 2H-isoquinolin-1-one SMILES: C1=CC=C2C(=C1)C=CNC2=O

PubChem CID 10284
CAS 491-30-5
Molecular Weight (g/mol) 145.16
ChEBI CHEBI:18350
SMILES C1=CC=C2C(=C1)C=CNC2=O
Synonym 1-hydroxyisoquinoline,isoquinolin-1 2h-one,isocarbostyril,1-isoquinolinol,1 2h-isoquinolinone,isoquinolin-1-ol,isoquinolin-1-one,1 2h-isoquinolone,1-hydroxyisoquinolin,isoquinolinol
IUPAC Name 2H-isoquinolin-1-one
InChI Key VDBNYAPERZTOOF-UHFFFAOYSA-N
Molecular Formula C9H7NO
9

7-Bromo-1-hydroxyisoquinoline, 97%, Thermo Scientific Chemicals

CAS: 223671-15-6 Molecular Formula: C9H6BrNO Molecular Weight (g/mol): 224.057 MDL Number: MFCD02093963 InChI Key: DSOKREQUHLPVFR-UHFFFAOYSA-N PubChem CID: 11276133 IUPAC Name: 7-bromo-2H-isoquinolin-1-one SMILES: C1=CC(=CC2=C1C=CNC2=O)Br

PubChem CID 11276133
CAS 223671-15-6
Molecular Weight (g/mol) 224.057
MDL Number MFCD02093963
SMILES C1=CC(=CC2=C1C=CNC2=O)Br
IUPAC Name 7-bromo-2H-isoquinolin-1-one
InChI Key DSOKREQUHLPVFR-UHFFFAOYSA-N
Molecular Formula C9H6BrNO
10

Palmitelaidic acid, >99%, MP Biomedicals™

CAS: 61-25-6 Molecular Formula: C20H22ClNO4 Molecular Weight (g/mol): 375.849 InChI Key: UOTMYNBWXDUBNX-UHFFFAOYSA-N Synonym: papaverine hydrochloride,cardiospan,cardoverina,dispamil,drapavel,forpavin,papalease,papaversan,pavatest,paverolan PubChem CID: 6084 IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl

PubChem CID 6084
CAS 61-25-6
Molecular Weight (g/mol) 375.849
SMILES COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl
Synonym papaverine hydrochloride,cardiospan,cardoverina,dispamil,drapavel,forpavin,papalease,papaversan,pavatest,paverolan
IUPAC Name 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride
InChI Key UOTMYNBWXDUBNX-UHFFFAOYSA-N
Molecular Formula C20H22ClNO4
12

SID 7969543, Tocris Bioscience™

CAS: 868224-64-0 Molecular Formula: C24H24N2O7 Molecular Weight (g/mol): 452.463 InChI Key: KWMBIIQCLUIHDI-UHFFFAOYSA-N Synonym: ethyl 2-2-2-2,3-dihydrobenzo b 1,4 dioxin-6-yl amino-2-oxoethyl-1-oxo-1,2-dihydroisoquinolin-5-yl oxy propanoate,ethyl 2-2-2-2,3-dihydro-1,4-benzodioxin-6-yl amino-2-oxoethyl-1,2-dihydro-1-oxo-5-isoquinolinyl oxy propanoate,isoquinolinone scaffold, 2,d0aj5g,2-2-2,3-dihydrobenzo 1,4 dioxin-6-ylcarbamoyl methyl-1-oxo-1,2-dihydroisoquinolin-5-yloxy propionic acid ethyl ester,sid hplc , solid,ethyl 2-2-2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl methyl-1-oxo-1,2-dihydroisoquinolin-5-yl oxy propanoate,ethyl 2-2-2,3-dihydro-1,4-benzodioxin-6-yl carbamoyl methyl-1-oxo-1,2-dihydroisoquinolin-5-yl oxy propanoate,ethyl 2-2-2,3-dihydro-1,4-benzodioxin-6-yl carbamoyl methyl-1-oxoisoquinolin-5-yl oxy propanoate,ethyl 2-2-2-2,3-dihydro-benzo b 1,4 dioxine-6-yl amino-2-oxoethyl-1,2-dihydro-1-oxo-5-isoquinolinyl oxy propanoate PubChem CID: 4076092 IUPAC Name: ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate SMILES: CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCCO4

PubChem CID 4076092
CAS 868224-64-0
Molecular Weight (g/mol) 452.463
SMILES CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCCO4
Synonym ethyl 2-2-2-2,3-dihydrobenzo b 1,4 dioxin-6-yl amino-2-oxoethyl-1-oxo-1,2-dihydroisoquinolin-5-yl oxy propanoate,ethyl 2-2-2-2,3-dihydro-1,4-benzodioxin-6-yl amino-2-oxoethyl-1,2-dihydro-1-oxo-5-isoquinolinyl oxy propanoate,isoquinolinone scaffold, 2,d0aj5g,2-2-2,3-dihydrobenzo 1,4 dioxin-6-ylcarbamoyl methyl-1-oxo-1,2-dihydroisoquinolin-5-yloxy propionic acid ethyl ester,sid hplc , solid,ethyl 2-2-2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl methyl-1-oxo-1,2-dihydroisoquinolin-5-yl oxy propanoate,ethyl 2-2-2,3-dihydro-1,4-benzodioxin-6-yl carbamoyl methyl-1-oxo-1,2-dihydroisoquinolin-5-yl oxy propanoate,ethyl 2-2-2,3-dihydro-1,4-benzodioxin-6-yl carbamoyl methyl-1-oxoisoquinolin-5-yl oxy propanoate,ethyl 2-2-2-2,3-dihydro-benzo b 1,4 dioxine-6-yl amino-2-oxoethyl-1,2-dihydro-1-oxo-5-isoquinolinyl oxy propanoate
IUPAC Name ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
InChI Key KWMBIIQCLUIHDI-UHFFFAOYSA-N
Molecular Formula C24H24N2O7
13

CIQ, Tocris Bioscience™

CAS: 486427-17-2 Molecular Formula: C26H26ClNO5 Molecular Weight (g/mol): 467.946 InChI Key: VYMILMYEENZHAR-UHFFFAOYSA-N PubChem CID: 4231127 IUPAC Name: (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone SMILES: COC1=CC=C(C=C1)OCC2C3=CC(=C(C=C3CCN2C(=O)C4=CC(=CC=C4)Cl)OC)OC

PubChem CID 4231127
CAS 486427-17-2
Molecular Weight (g/mol) 467.946
SMILES COC1=CC=C(C=C1)OCC2C3=CC(=C(C=C3CCN2C(=O)C4=CC(=CC=C4)Cl)OC)OC
IUPAC Name (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
InChI Key VYMILMYEENZHAR-UHFFFAOYSA-N
Molecular Formula C26H26ClNO5
14

ACT 335827, Tocris Bioscience™

CAS: 1354039-86-3 Molecular Formula: C31H38N2O5 Molecular Weight (g/mol): 518.654 InChI Key: HXHOBPVRRPCTLG-SETSBSEESA-N Synonym: compound 9 pmid: 23589487,2r-2-1s-1-3,4-dimethoxyphenyl methyl-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl-2-phenyl-n-propan-2-ylacetamide,ar,1s-1-3,4-dimethoxyphenyl methyl-3,4-dihydro-6,7-dimethoxy-n-1-methylethyl-a-phenyl-2 1h-isoquinolineacetamide,r-2-s-1-3,4-dimethoxybenzyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2 1h-yl-n-isopropyl-2-phenylacetamide PubChem CID: 54765113 IUPAC Name: (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenyl-N-propan-2-ylacetamide SMILES: CC(C)NC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CC4=CC(=C(C=C4)OC)OC)OC)OC

PubChem CID 54765113
CAS 1354039-86-3
Molecular Weight (g/mol) 518.654
SMILES CC(C)NC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CC4=CC(=C(C=C4)OC)OC)OC)OC
Synonym compound 9 pmid: 23589487,2r-2-1s-1-3,4-dimethoxyphenyl methyl-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl-2-phenyl-n-propan-2-ylacetamide,ar,1s-1-3,4-dimethoxyphenyl methyl-3,4-dihydro-6,7-dimethoxy-n-1-methylethyl-a-phenyl-2 1h-isoquinolineacetamide,r-2-s-1-3,4-dimethoxybenzyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2 1h-yl-n-isopropyl-2-phenylacetamide
IUPAC Name (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenyl-N-propan-2-ylacetamide
InChI Key HXHOBPVRRPCTLG-SETSBSEESA-N
Molecular Formula C31H38N2O5