methyl 3-[(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)formamido]propanoate

• ChemBase ID: 226920
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N2O4/c1-17-9-12(14(19)16-8-7-13(18)21-2)10-5-3-4-6-11(10)15(17)20/h3-6,9H,7-8H2,1-2H3,(H,16,19)
• InChIKey: FITCLMRXAUFKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)formamido]propanoate
• IUPAC Traditional name: methyl 3-[(2-methyl-1-oxoisoquinolin-4-yl)formamido]propanoate

Database IDs

• PubChem SID: 164282830
• PubChem CID: 71754065

CALCULATED PROPERTIES

• Acid pKa: 14.975967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31659073
• LogD (pH = 7.4): 0.3166162
• Log P: 0.31661654
• Molar Refractivity: 76.6037 cm^3
• Polarizability: 29.006496 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds