3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid

C14H16N2O4 — CID 103153725

IUPAC3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid
SMILESCOC(CNc1cc2ccccc2c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C14H16N2O4/c1-20-10(7-13(17)18)8-15-12-6-9-4-2-3-5-11(9)14(19)16-12/h2-6,10H,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBEAXTRXYPOROHL-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.43
Rot. Bonds6

About 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid

3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid (PubChem CID 103153725) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid
PubChem CID103153725
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid
SMILESCOC(CNc1cc2ccccc2c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C14H16N2O4/c1-20-10(7-13(17)18)8-15-12-6-9-4-2-3-5-11(9)14(19)16-12/h2-6,10H,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBEAXTRXYPOROHL-UHFFFAOYSA-N
XLogP1.43
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid with MolForge

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Related Compounds

3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
CID 107153366
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
CID 107153160
3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
CID 82846249
3-methoxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 103153230
3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
CID 16727391
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
3-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845289
ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
CID 61498925
2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid
CID 81163793

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid (CID 103153725) is 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid is COC(CNc1cc2ccccc2c(=O)[nH]1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid?
The InChIKey is BEAXTRXYPOROHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-10(7-13(17)18)8-15-12-6-9-4-2-3-5-11(9)14(19)16-12/h2-6,10H,7-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid?
3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid is sourced from PubChem (CID 103153725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).