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

• ChemBase ID: 228081
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H14N2O4/c1-16-8-11(13(18)15-7-12(17)20-2)9-5-3-4-6-10(9)14(16)19/h3-6,8H,7H2,1-2H3,(H,15,18)
• InChIKey: DNQFGCIZURVEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283991
• PubChem CID: 13187074

CALCULATED PROPERTIES

• Acid pKa: 12.347325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07959828
• LogD (pH = 7.4): 0.0795994
• Log P: 0.07960381
• Molar Refractivity: 71.9043 cm^3
• Polarizability: 27.17554 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds