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

• ChemBase ID: 224154
• Molecular Formular: C27H30N2O7
• Molecular Mass: 494.5363
• Monoisotopic Mass: 494.20530131
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H30N2O7/c1-32-21-6-4-18(5-7-21)13-28-27(31)17-36-26-16-35-22(12-23(26)30)15-29-9-8-19-10-24(33-2)25(34-3)11-20(19)14-29/h4-7,10-12,16H,8-9,13-15,17H2,1-3H3,(H,28,31)
• InChIKey: DDTKWPMTVSPMHO-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164280064
• PubChem CID: 51052140

CALCULATED PROPERTIES

• Acid pKa: 13.884818
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7918552
• LogD (pH = 7.4): 2.2221453
• Log P: 2.2316296
• Molar Refractivity: 136.4716 cm^3
• Polarizability: 51.768673 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds