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

• ChemBase ID: 225359
• Molecular Formular: C20H24N2O6
• Molecular Mass: 388.41436
• Monoisotopic Mass: 388.1634365
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)OC
• InChI: InChI=1S/C20H24N2O6/c1-26-17-6-13-4-5-21(9-14(13)7-18(17)27-2)20(25)11-22-10-19(28-3)16(24)8-15(22)12-23/h6-8,10,23H,4-5,9,11-12H2,1-3H3
• InChIKey: FMFLHECCJIWQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281269
• PubChem CID: 56763566

CALCULATED PROPERTIES

• Acid pKa: 14.825294
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2453772
• LogD (pH = 7.4): 0.24537727
• Log P: 0.24537729
• Molar Refractivity: 105.5413 cm^3
• Polarizability: 39.30991 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds