5-(benzyloxy)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 224621
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(=O)c(c[nH]1)OCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1[nH]cc(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C24H24N2O5/c1-29-21-10-17-8-9-26(14-18(17)11-22(21)30-2)24(28)19-12-20(27)23(13-25-19)31-15-16-6-4-3-5-7-16/h3-7,10-13H,8-9,14-15H2,1-2H3,(H,25,27)
• InChIKey: XEDCHGXFSMSRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-(benzyloxy)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-4-one

Database IDs

• PubChem SID: 164280531
• PubChem CID: 52905148

CALCULATED PROPERTIES

• Acid pKa: 7.3866773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5757372
• LogD (pH = 7.4): 2.2941976
• Log P: 2.5812829
• Molar Refractivity: 118.7171 cm^3
• Polarizability: 44.54245 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds