1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid

C18H12N2O4 — CID 68751448

IUPAC1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESN#Cc1nc(C(=O)O)c(O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C18H12N2O4/c19-9-15-14-8-12(24-10-11-4-2-1-3-5-11)6-7-13(14)17(21)16(20-15)18(22)23/h1-8,21H,10H2,(H,22,23)
InChIKeyHTBSEGZHCSXGMZ-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.09
Rot. Bonds4

About 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid

1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid (PubChem CID 68751448) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
PubChem CID68751448
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESN#Cc1nc(C(=O)O)c(O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C18H12N2O4/c19-9-15-14-8-12(24-10-11-4-2-1-3-5-11)6-7-13(14)17(21)16(20-15)18(22)23/h1-8,21H,10H2,(H,22,23)
InChIKeyHTBSEGZHCSXGMZ-UHFFFAOYSA-N
XLogP3.09
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 18698130
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
4-methyl-6-phenylmethoxyquinoline-2-carbonitrile
CID 82573287
3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 78164009
(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71735293
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
3-methyl-5-(4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 170838715
2-methyl-6-phenylmethoxyquinoline-4-carbonitrile
CID 82573318

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid (CID 68751448) is 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid is N#Cc1nc(C(=O)O)c(O)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
The InChIKey is HTBSEGZHCSXGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c19-9-15-14-8-12(24-10-11-4-2-1-3-5-11)6-7-13(14)17(21)16(20-15)18(22)23/h1-8,21H,10H2,(H,22,23).
What are the key properties of 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 68751448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).