2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

C20H15N3O5 — CID 46185175

IUPAC2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2cccc3c(C#N)nc(C(=O)NCC(=O)O)c(O)c23)cc1
InChIInChI=1S/C20H15N3O5/c1-11-5-7-12(8-6-11)28-15-4-2-3-13-14(9-21)23-18(19(26)17(13)15)20(27)22-10-16(24)25/h2-8,26H,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyGYDPFUMQNDMTDQ-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.73
Rot. Bonds5

About 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 46185175) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID46185175
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2cccc3c(C#N)nc(C(=O)NCC(=O)O)c(O)c23)cc1
InChIInChI=1S/C20H15N3O5/c1-11-5-7-12(8-6-11)28-15-4-2-3-13-14(9-21)23-18(19(26)17(13)15)20(27)22-10-16(24)25/h2-8,26H,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyGYDPFUMQNDMTDQ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24765257
1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide
CID 141186454
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
2-[(1-cyano-4-hydroxy-8-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110270
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid
CID 159449534
2-[(1-cyano-6-cyclohexyloxy-4-hydroxy-5-iodoisoquinoline-3-carbonyl)amino]acetic acid
CID 68847232
2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780124
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-[[4-hydroxy-7-methyl-2-(4-phenoxyphenyl)thieno[2,3-c]pyridine-5-carbonyl]amino]acetic acid
CID 11844978
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (CID 46185175) is 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is Cc1ccc(Oc2cccc3c(C#N)nc(C(=O)NCC(=O)O)c(O)c23)cc1.
What is the InChIKey of 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is GYDPFUMQNDMTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-11-5-7-12(8-6-11)28-15-4-2-3-13-14(9-21)23-18(19(26)17(13)15)20(27)22-10-16(24)25/h2-8,26H,10H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 377.36 g/mol, XLogP of 2.73, 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-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 46185175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).