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

• ChemBase ID: 227830
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O4/c1-11(2)9-19-10-14(16(21)18-8-15(20)23-3)12-6-4-5-7-13(12)17(19)22/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)
• InChIKey: FQXZJVRUDIJDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283740
• PubChem CID: 71754948

CALCULATED PROPERTIES

• Acid pKa: 12.563109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3239015
• LogD (pH = 7.4): 1.3239043
• Log P: 1.323907
• Molar Refractivity: 85.6485 cm^3
• Polarizability: 32.672947 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds