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

• ChemBase ID: 224302
• Molecular Formular: C26H28N2O6
• Molecular Mass: 464.51032
• Monoisotopic Mass: 464.19473663
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NCc1ccccc1
• InChI: InChI=1S/C26H28N2O6/c1-31-23-10-19-8-9-28(14-20(19)11-24(23)32-2)15-21-12-22(29)25(16-33-21)34-17-26(30)27-13-18-6-4-3-5-7-18/h3-7,10-12,16H,8-9,13-15,17H2,1-2H3,(H,27,30)
• InChIKey: HDEDYDXJERRESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280212
• PubChem CID: 51052277

CALCULATED PROPERTIES

• Acid pKa: 14.035397
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9495265
• LogD (pH = 7.4): 2.3798165
• Log P: 2.3893008
• Molar Refractivity: 130.0084 cm^3
• Polarizability: 49.23773 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds