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

C19H13N3O5 — CID 24765257

IUPAC2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(Oc3ccccc3)cccc12
InChIInChI=1S/C19H13N3O5/c20-9-13-12-7-4-8-14(27-11-5-2-1-3-6-11)16(12)18(25)17(22-13)19(26)21-10-15(23)24/h1-8,25H,10H2,(H,21,26)(H,23,24)
InChIKeyKAYGKLVVYZWVAG-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.42
Rot. Bonds5

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

2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 24765257) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID24765257
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(Oc3ccccc3)cccc12
InChIInChI=1S/C19H13N3O5/c20-9-13-12-7-4-8-14(27-11-5-2-1-3-6-11)16(12)18(25)17(22-13)19(26)21-10-15(23)24/h1-8,25H,10H2,(H,21,26)(H,23,24)
InChIKeyKAYGKLVVYZWVAG-UHFFFAOYSA-N
XLogP2.42
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 46185175
1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide
CID 141186454
2-[(1-cyano-4-hydroxy-8-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110270
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-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-[(4-cyano-7-hydroxy-2-phenyl-[1,3]thiazolo[5,4-c]pyridine-6-carbonyl)amino]acetic acid
CID 24757418
2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11222006
(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-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid (CID 24765257) is 2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is N#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(Oc3ccccc3)cccc12.
What is the InChIKey of 2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is KAYGKLVVYZWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5/c20-9-13-12-7-4-8-14(27-11-5-2-1-3-6-11)16(12)18(25)17(22-13)19(26)21-10-15(23)24/h1-8,25H,10H2,(H,21,26)(H,23,24).
What are the key properties of 2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 363.33 g/mol, XLogP of 2.42, 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-phenoxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 24765257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).