(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid

C22H19N3O5 — CID 71737377

IUPAC(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
SMILESCC[C@H](CC(=O)O)NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C22H19N3O5/c1-2-13(10-19(26)27)24-22(29)20-21(28)16-9-8-15(11-17(16)18(12-23)25-20)30-14-6-4-3-5-7-14/h3-9,11,13,28H,2,10H2,1H3,(H,24,29)(H,26,27)/t13-/m1/s1
InChIKeyXBMFFUGFOFOFEO-CYBMUJFWSA-N
MW405.41 g/mol
LogP3.59
Rot. Bonds7

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

(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid (PubChem CID 71737377) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
PubChem CID71737377
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
SMILESCC[C@H](CC(=O)O)NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C22H19N3O5/c1-2-13(10-19(26)27)24-22(29)20-21(28)16-9-8-15(11-17(16)18(12-23)25-20)30-14-6-4-3-5-7-14/h3-9,11,13,28H,2,10H2,1H3,(H,24,29)(H,26,27)/t13-/m1/s1
InChIKeyXBMFFUGFOFOFEO-CYBMUJFWSA-N
XLogP3.59
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
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
(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
(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
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-[4-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]acetic acid
CID 122668638
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid (CID 71737377) is (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid is CC[C@H](CC(=O)O)NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid?
The InChIKey is XBMFFUGFOFOFEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-2-13(10-19(26)27)24-22(29)20-21(28)16-9-8-15(11-17(16)18(12-23)25-20)30-14-6-4-3-5-7-14/h3-9,11,13,28H,2,10H2,1H3,(H,24,29)(H,26,27)/t13-/m1/s1.
What are the key properties of (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid?
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid has a molecular weight of 405.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 71737377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).