2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid

C14H11N3O5 — CID 68749024

IUPAC2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid
SMILESCOc1ccc2c(C#N)nc(C(=O)C(N)C(=O)O)c(O)c2c1
InChIInChI=1S/C14H11N3O5/c1-22-6-2-3-7-8(4-6)12(18)11(17-9(7)5-15)13(19)10(16)14(20)21/h2-4,10,18H,16H2,1H3,(H,20,21)
InChIKeyPFWAUDCXAJPSIR-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.42
Rot. Bonds4

About 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid

2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid (PubChem CID 68749024) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid
PubChem CID68749024
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid
SMILESCOc1ccc2c(C#N)nc(C(=O)C(N)C(=O)O)c(O)c2c1
InChIInChI=1S/C14H11N3O5/c1-22-6-2-3-7-8(4-6)12(18)11(17-9(7)5-15)13(19)10(16)14(20)21/h2-4,10,18H,16H2,1H3,(H,20,21)
InChIKeyPFWAUDCXAJPSIR-UHFFFAOYSA-N
XLogP0.42
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid with MolForge

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Related Compounds

1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
2-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110085
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68518194
(3R)-3-[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]pentanoic acid
CID 71737377
2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
CID 66860563
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68520882

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid (CID 68749024) is 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid is COc1ccc2c(C#N)nc(C(=O)C(N)C(=O)O)c(O)c2c1.
What is the InChIKey of 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid?
The InChIKey is PFWAUDCXAJPSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-22-6-2-3-7-8(4-6)12(18)11(17-9(7)5-15)13(19)10(16)14(20)21/h2-4,10,18H,16H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid?
2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid has a molecular weight of 301.26 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 68749024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).