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

• ChemBase ID: 226736
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(CCc2ccc(cc2)OC)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H24N2O5/c1-29-17-9-7-16(8-10-17)12-14-25-15-20(22(27)24-13-11-21(26)30-2)18-5-3-4-6-19(18)23(25)28/h3-10,15H,11-14H2,1-2H3,(H,24,27)
• InChIKey: HUBDUTVURWRARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282646
• PubChem CID: 71753889

CALCULATED PROPERTIES

• Acid pKa: 15.033978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1720538
• LogD (pH = 7.4): 2.1720793
• Log P: 2.1720796
• Molar Refractivity: 112.4345 cm^3
• Polarizability: 42.928577 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds