2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid

C20H15N3O5 — CID 67110085

IUPAC2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O
InChIInChI=1S/C20H15N3O5/c1-11(20(26)27)22-19(25)17-18(24)14-8-7-13(9-15(14)16(10-21)23-17)28-12-5-3-2-4-6-12/h2-9,11,24H,1H3,(H,22,25)(H,26,27)
InChIKeyOINOLIGLRWFXAH-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.81
Rot. Bonds5

About 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid

2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid (PubChem CID 67110085) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
PubChem CID67110085
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O
InChIInChI=1S/C20H15N3O5/c1-11(20(26)27)22-19(25)17-18(24)14-8-7-13(9-15(14)16(10-21)23-17)28-12-5-3-2-4-6-12/h2-9,11,24H,1H3,(H,22,25)(H,26,27)
InChIKeyOINOLIGLRWFXAH-UHFFFAOYSA-N
XLogP2.81
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
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
2-[(1-cyano-4-hydroxy-8-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110270
(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 71735295
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
(3S)-4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-hydroxybutanoic acid;2-[1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 162146473
(2R)-2-[[4-(hydroxymethoxymethyl)-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 68838851
2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid
CID 122668638
2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 69444395
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid (CID 67110085) is 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid is CC(NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O.
What is the InChIKey of 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid?
The InChIKey is OINOLIGLRWFXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-11(20(26)27)22-19(25)17-18(24)14-8-7-13(9-15(14)16(10-21)23-17)28-12-5-3-2-4-6-12/h2-9,11,24H,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid?
2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid has a molecular weight of 377.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67110085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).