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

• ChemBase ID: 227741
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(CCc2ccc(cc2)OC)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O5/c1-28-16-9-7-15(8-10-16)11-12-24-14-19(21(26)23-13-20(25)29-2)17-5-3-4-6-18(17)22(24)27/h3-10,14H,11-13H2,1-2H3,(H,23,26)
• InChIKey: WJXFENSCQWTWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283651
• PubChem CID: 71754861

CALCULATED PROPERTIES

• Acid pKa: 12.427578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9350613
• LogD (pH = 7.4): 1.9350632
• Log P: 1.9350668
• Molar Refractivity: 107.7351 cm^3
• Polarizability: 41.091526 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds