1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid

C72H67Cl5N6O14 — CID 161479292

IUPAC1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid
SMILESC=CCOc1cc2cc(OC)ccc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2ccc(OC)cc12.COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)c(CCCO)c2c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc3c(c2c1)CCCO3
InChIInChI=1S/C13H14ClNO3.3C13H12ClNO2.C10H8ClNO2.C10H9NO3/c1-18-8-4-5-9-11(7-8)10(3-2-6-16)13(17)15-12(9)14;1-16-8-4-5-9-11(7-8)10-3-2-6-17-13(10)15-12(9)14;1-3-6-17-12-8-9-7-10(16-2)4-5-11(9)13(14)15-12;1-3-4-10-11-7-8(17-2)5-6-9(11)12(14)15-13(10)16;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13/h4-5,7,16H,2-3,6H2,1H3,(H,15,17);4-5,7H,2-3,6H2,1H3;3-5,7-8H,1,6H2,2H3;3,5-7H,1,4H2,2H3,(H,15,16);2-5H,1H3,(H,12,13);2-4H,5H2,1H3,(H,12,13)
InChIKeyWEDIVTAHAFLTBS-UHFFFAOYSA-N
MW1417.62 g/mol
LogP15.10
Rot. Bonds16

About 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid

1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid (PubChem CID 161479292) has the molecular formula C72H67Cl5N6O14 and a molecular weight of 1417.62 g/mol. Its IUPAC name is 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid
PubChem CID161479292
Molecular FormulaC72H67Cl5N6O14
Molecular Weight1417.62 g/mol
Exact Mass1414.32
IUPAC Name1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid
SMILESC=CCOc1cc2cc(OC)ccc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2ccc(OC)cc12.COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)c(CCCO)c2c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc3c(c2c1)CCCO3
InChIInChI=1S/C13H14ClNO3.3C13H12ClNO2.C10H8ClNO2.C10H9NO3/c1-18-8-4-5-9-11(7-8)10(3-2-6-16)13(17)15-12(9)14;1-16-8-4-5-9-11(7-8)10-3-2-6-17-13(10)15-12(9)14;1-3-6-17-12-8-9-7-10(16-2)4-5-11(9)13(14)15-12;1-3-4-10-11-7-8(17-2)5-6-9(11)12(14)15-13(10)16;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13/h4-5,7,16H,2-3,6H2,1H3,(H,15,17);4-5,7H,2-3,6H2,1H3;3-5,7-8H,1,6H2,2H3;3,5-7H,1,4H2,2H3,(H,15,16);2-5H,1H3,(H,12,13);2-4H,5H2,1H3,(H,12,13)
InChIKeyWEDIVTAHAFLTBS-UHFFFAOYSA-N
XLogP15.10
TPSA279.52 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.62
LogP ≤ 515.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid with MolForge

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Related Compounds

3-chloro-1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinoline;2-(1,6-dimethylisoquinolin-3-yl)propanamide;ethaneperoxoic acid;2-(6-hydroxy-1-methylisoquinolin-3-yl)propanamide;2-(3-hydroxyphenyl)acetamide;2-(3-hydroxyphenyl)acetonitrile;1-methyl-6-[(2-methylpropan-2-yl)oxy]-2H-isoquinolin-3-one;2-[1-methyl-6-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]propanenitrile;2-[3-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 157050630
1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile
CID 157104501
1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-3,4-dihydro-2H-pyrano[3,2-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid
CID 157850323
6-chloro-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
CID 158519620
1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline
CID 159533871
1-chloro-7-fluoro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one;1-chloro-7-fluoro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-7-fluoro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;6,8-difluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline
CID 159757336
bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;thionyl dichloride
CID 160337134
6-chloro-3,4-dihydro-2H-pyrano[3,2-c]isoquinoline;1-chloro-4-(3-hydroxypropyl)-2H-isoquinolin-3-one;1-chloro-2H-isoquinolin-3-one;1-chloro-3-methoxyisoquinoline;1-chloro-3-prop-2-enoxyisoquinoline;1-chloro-4-prop-2-enyl-2H-isoquinolin-3-one
CID 160635137

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid?
The IUPAC name of 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid (CID 161479292) is 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid.
What is the SMILES notation for 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid?
The canonical SMILES for 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid is C=CCOc1cc2cc(OC)ccc2c(Cl)n1.C=CCc1c(=O)[nH]c(Cl)c2ccc(OC)cc12.COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)c(CCCO)c2c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc3c(c2c1)CCCO3.
What is the InChIKey of 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid?
The InChIKey is WEDIVTAHAFLTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3.3C13H12ClNO2.C10H8ClNO2.C10H9NO3/c1-18-8-4-5-9-11(7-8)10(3-2-6-16)13(17)15-12(9)14;1-16-8-4-5-9-11(7-8)10-3-2-6-17-13(10)15-12(9)14;1-3-6-17-12-8-9-7-10(16-2)4-5-11(9)13(14)15-12;1-3-4-10-11-7-8(17-2)5-6-9(11)12(14)15-13(10)16;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13/h4-5,7,16H,2-3,6H2,1H3,(H,15,17);4-5,7H,2-3,6H2,1H3;3-5,7-8H,1,6H2,2H3;3,5-7H,1,4H2,2H3,(H,15,16);2-5H,1H3,(H,12,13);2-4H,5H2,1H3,(H,12,13).
What are the key properties of 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid?
1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid has a molecular weight of 1417.62 g/mol, XLogP of 15.10, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid is sourced from PubChem (CID 161479292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).