3-{[benzyl(methyl)amino]methyl}-5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-4H-pyran-4-one

• ChemBase ID: 226479
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN(Cc1ccccc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C26H30N2O5/c1-27(13-18-7-5-4-6-8-18)16-22-25(29)21(17-33-26(22)30)15-28-10-9-19-11-23(31-2)24(32-3)12-20(19)14-28/h4-8,11-12,17,30H,9-10,13-16H2,1-3H3
• InChIKey: OQQIXKYVDYWZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[benzyl(methyl)amino]methyl}-5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-4H-pyran-4-one
• IUPAC Traditional name: 3-{[benzyl(methyl)amino]methyl}-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-hydroxypyran-4-one

Database IDs

• PubChem SID: 164282389
• PubChem CID: 71753644

CALCULATED PROPERTIES

• Acid pKa: 8.349451
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9138778
• LogD (pH = 7.4): 3.207605
• Log P: 3.2291176
• Molar Refractivity: 138.3924 cm^3
• Polarizability: 49.47034 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds