5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one

• ChemBase ID: 227032
• Molecular Formular: C28H38N2O5
• Molecular Mass: 482.61172
• Monoisotopic Mass: 482.27807233
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN1CC2(CC1CC(C2)(C)C)C)O
• InChI: InChI=1S/C28H38N2O5/c1-27(2)10-21-11-28(3,16-27)17-30(21)14-22-25(31)20(15-35-26(22)32)13-29-7-6-18-8-23(33-4)24(34-5)9-19(18)12-29/h8-9,15,21,32H,6-7,10-14,16-17H2,1-5H3
• InChIKey: KNCQWONQTIZHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyran-4-one

Database IDs

• PubChem SID: 164282942
• PubChem CID: 71754173

CALCULATED PROPERTIES

• Acid pKa: 7.714814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.20510106
• LogD (pH = 7.4): 2.5485122
• Log P: 2.8643794
• Molar Refractivity: 146.3548 cm^3
• Polarizability: 53.155365 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