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

• ChemBase ID: 227104
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(CC1)cccc2)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)occ(c1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H30N2O5/c1-32-24-11-19-8-10-29(14-21(19)12-25(24)33-2)16-23-26(30)22(17-34-27(23)31)15-28-9-7-18-5-3-4-6-20(18)13-28/h3-6,11-12,17,31H,7-10,13-16H2,1-2H3
• InChIKey: XYCONEYAUYTWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283014
• PubChem CID: 71754241

CALCULATED PROPERTIES

• Acid pKa: 8.091159
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2286644
• LogD (pH = 7.4): 3.1899543
• Log P: 3.1465373
• Molar Refractivity: 141.702 cm^3
• Polarizability: 50.504818 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds