(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid

C25H18N4O5 — CID 71735295

IUPAC(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
SMILESN#Cc1nc(C(=O)N[C@@H](CC(=O)O)c2cccnc2)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C25H18N4O5/c26-13-21-19-11-17(34-16-6-2-1-3-7-16)8-9-18(19)24(32)23(28-21)25(33)29-20(12-22(30)31)15-5-4-10-27-14-15/h1-11,14,20,32H,12H2,(H,29,33)(H,30,31)/t20-/m0/s1
InChIKeyBXQLMPYZVJTCLU-FQEVSTJZSA-N
MW454.44 g/mol
LogP3.95
Rot. Bonds7

About (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 71735295) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
PubChem CID71735295
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC Name(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
SMILESN#Cc1nc(C(=O)N[C@@H](CC(=O)O)c2cccnc2)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C25H18N4O5/c26-13-21-19-11-17(34-16-6-2-1-3-7-16)8-9-18(19)24(32)23(28-21)25(33)29-20(12-22(30)31)15-5-4-10-27-14-15/h1-11,14,20,32H,12H2,(H,29,33)(H,30,31)/t20-/m0/s1
InChIKeyBXQLMPYZVJTCLU-FQEVSTJZSA-N
XLogP3.95
TPSA145.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
(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
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-[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-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[(1-cyano-4-hydroxy-8-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110270
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid (CID 71735295) is (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid is N#Cc1nc(C(=O)N[C@@H](CC(=O)O)c2cccnc2)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is BXQLMPYZVJTCLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H18N4O5/c26-13-21-19-11-17(34-16-6-2-1-3-7-16)8-9-18(19)24(32)23(28-21)25(33)29-20(12-22(30)31)15-5-4-10-27-14-15/h1-11,14,20,32H,12H2,(H,29,33)(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 454.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 71735295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).