N-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 226152
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-16(2)14-25-15-21(19-6-4-5-7-20(19)23(25)27)22(26)24-13-12-17-8-10-18(28-3)11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,24,26)
• InChIKey: HNLSPAFXOUSKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282062
• PubChem CID: 71692124

CALCULATED PROPERTIES

• Acid pKa: 15.278022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5554664
• LogD (pH = 7.4): 3.5554924
• Log P: 3.5554926
• Molar Refractivity: 110.6256 cm^3
• Polarizability: 42.147476 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds