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

• ChemBase ID: 226977
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H22N2O4/c1-12(2)10-20-11-15(17(22)19-9-8-16(21)24-3)13-6-4-5-7-14(13)18(20)23/h4-7,11-12H,8-10H2,1-3H3,(H,19,22)
• InChIKey: UTACUAHONWMBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282887
• PubChem CID: 71754120

CALCULATED PROPERTIES

• Acid pKa: 15.173412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.560894
• LogD (pH = 7.4): 1.5609194
• Log P: 1.5609198
• Molar Refractivity: 90.3479 cm^3
• Polarizability: 34.508083 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds