5-(benzyloxy)-1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 226165
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: n1(cc(c(=O)cc1C)OCc1ccccc1)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1cc(OCc2ccccc2)c(=O)cc1C
• InChI: InChI=1S/C26H28N2O5/c1-18-11-22(29)25(33-17-19-7-5-4-6-8-19)15-28(18)16-26(30)27-10-9-20-12-23(31-2)24(32-3)13-21(20)14-27/h4-8,11-13,15H,9-10,14,16-17H2,1-3H3
• InChIKey: IUYIBVSZFOXKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-(benzyloxy)-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylpyridin-4-one

Database IDs

• PubChem SID: 164282075
• PubChem CID: 71692134

CALCULATED PROPERTIES

• Log P: 3.0167603
• Molar Refractivity: 128.6102 cm^3
• Polarizability: 48.220707 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.365501
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0167603
• LogD (pH = 7.4): 3.0167603

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds