2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-phenylacetamide

• ChemBase ID: 224176
• Molecular Formular: C25H26N2O6
• Molecular Mass: 450.48374
• Monoisotopic Mass: 450.17908656
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H26N2O6/c1-30-22-10-17-8-9-27(13-18(17)11-23(22)31-2)14-20-12-21(28)24(15-32-20)33-16-25(29)26-19-6-4-3-5-7-19/h3-7,10-12,15H,8-9,13-14,16H2,1-2H3,(H,26,29)
• InChIKey: ATPCIWIUYHQLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-phenylacetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-phenylacetamide

Database IDs

• PubChem SID: 164280086
• PubChem CID: 51052161

CALCULATED PROPERTIES

• Acid pKa: 12.573735
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.242622
• LogD (pH = 7.4): 2.672909
• Log P: 2.6823962
• Molar Refractivity: 126.9542 cm^3
• Polarizability: 47.39093 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds