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

• ChemBase ID: 225649
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15(2)24-14-20(18-6-4-5-7-19(18)22(24)26)21(25)23-13-12-16-8-10-17(27-3)11-9-16/h4-11,14-15H,12-13H2,1-3H3,(H,23,25)
• InChIKey: ULDJQUKMJZGVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281559
• PubChem CID: 71753428

CALCULATED PROPERTIES

• Acid pKa: 15.229799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0845463
• LogD (pH = 7.4): 3.084572
• Log P: 3.0845726
• Molar Refractivity: 106.0488 cm^3
• Polarizability: 40.305088 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds