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

• ChemBase ID: 225720
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cn(CCc2ccc(cc2)OC)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N2O4/c1-27-14-12-23-21(25)20-15-24(22(26)19-6-4-3-5-18(19)20)13-11-16-7-9-17(28-2)10-8-16/h3-10,15H,11-14H2,1-2H3,(H,23,25)
• InChIKey: XWDWGCRFZPIZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281630
• PubChem CID: 71753497

CALCULATED PROPERTIES

• Acid pKa: 15.059329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.264192
• LogD (pH = 7.4): 2.2642138
• Log P: 2.264214
• Molar Refractivity: 107.9249 cm^3
• Polarizability: 41.000633 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds