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

• ChemBase ID: 224379
• Molecular Formular: C31H36N2O6
• Molecular Mass: 532.62734
• Monoisotopic Mass: 532.25733688
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H36N2O6/c1-36-28-15-24-10-11-32(18-25(24)16-29(28)37-2)19-26-17-27(34)30(20-38-26)39-21-31(35)33-12-8-23(9-13-33)14-22-6-4-3-5-7-22/h3-7,15-17,20,23H,8-14,18-19,21H2,1-2H3
• InChIKey: FGMJPJRQVUSKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280289
• PubChem CID: 51052334

CALCULATED PROPERTIES

• Acid pKa: 16.576715
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1644874
• LogD (pH = 7.4): 3.5947773
• Log P: 3.6042616
• Molar Refractivity: 151.6791 cm^3
• Polarizability: 57.63578 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds