2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid

C19H13N3O3 — CID 122582124

IUPAC2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C19H13N3O3/c1-22(18(23)19(24)25)15-7-6-14-10-21-11-17(16(14)8-15)13-4-2-12(9-20)3-5-13/h2-8,10-11H,1H3,(H,24,25)
InChIKeyAGICOPPGEYKZAI-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.82
Rot. Bonds2

About 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid

2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid (PubChem CID 122582124) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid
PubChem CID122582124
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C19H13N3O3/c1-22(18(23)19(24)25)15-7-6-14-10-21-11-17(16(14)8-15)13-4-2-12(9-20)3-5-13/h2-8,10-11H,1H3,(H,24,25)
InChIKeyAGICOPPGEYKZAI-UHFFFAOYSA-N
XLogP2.82
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
CID 122582114
3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid
CID 157227338
3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane
CID 145158144
4-phenylisoquinoline;quinoline-3-carbonitrile
CID 174493655
2-bromo-N-(4-cyanophenyl)-N-methylacetamide
CID 63679745
methyl 6-(4-cyano-N-methylanilino)pyrazine-2-carboxylate
CID 66456266
N-(4-cyanophenyl)-N-methylpyrazine-2-carboxamide
CID 113242357
N-(4-cyanophenyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 113290784
4-(1,7-naphthyridin-5-yl)benzonitrile
CID 174888795
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175995945
4-[amino(fluoro)amino]benzonitrile;oxalic acid
CID 175316282

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid (CID 122582124) is 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid is CN(C(=O)C(=O)O)c1ccc2cncc(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid?
The InChIKey is AGICOPPGEYKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c1-22(18(23)19(24)25)15-7-6-14-10-21-11-17(16(14)8-15)13-4-2-12(9-20)3-5-13/h2-8,10-11H,1H3,(H,24,25).
What are the key properties of 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid?
2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid has a molecular weight of 331.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid is sourced from PubChem (CID 122582124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).