3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid

C15H16N2O4 — CID 81064080

IUPAC3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1cc2ccccc2c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C15H16N2O4/c1-9(6-13(18)19)8-16-15(21)12-7-10-4-2-3-5-11(10)14(20)17-12/h2-5,7,9H,6,8H2,1H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyAYGDHGKZHGBOPL-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.37
Rot. Bonds5

About 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid

3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid (PubChem CID 81064080) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
PubChem CID81064080
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1cc2ccccc2c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C15H16N2O4/c1-9(6-13(18)19)8-16-15(21)12-7-10-4-2-3-5-11(10)14(20)17-12/h2-5,7,9H,6,8H2,1H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyAYGDHGKZHGBOPL-UHFFFAOYSA-N
XLogP1.37
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802179
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480375
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480374
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide
CID 56817985
N-(4-methyl-2-morpholin-4-ylpentyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 134027137
3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]butanoic acid
CID 66115031

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid (CID 81064080) is 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid is CC(CNC(=O)c1cc2ccccc2c(=O)[nH]1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
The InChIKey is AYGDHGKZHGBOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9(6-13(18)19)8-16-15(21)12-7-10-4-2-3-5-11(10)14(20)17-12/h2-5,7,9H,6,8H2,1H3,(H,16,21)(H,17,20)(H,18,19).
What are the key properties of 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid?
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81064080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).