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

• ChemBase ID: 225805
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NCC2CCOCC2)c2c(c1=O)cccc2
• InChI: InChI=1S/C25H28N2O4/c1-30-20-8-6-18(7-9-20)10-13-27-17-23(21-4-2-3-5-22(21)25(27)29)24(28)26-16-19-11-14-31-15-12-19/h2-9,17,19H,10-16H2,1H3,(H,26,28)
• InChIKey: MCXPOVBHSDHVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281715
• PubChem CID: 71753576

CALCULATED PROPERTIES

• Acid pKa: 15.206236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7328715
• LogD (pH = 7.4): 2.732975
• Log P: 2.7329764
• Molar Refractivity: 120.1749 cm^3
• Polarizability: 45.795017 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds