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

• ChemBase ID: 224278
• Molecular Formular: C27H30N2O6
• Molecular Mass: 478.5369
• Monoisotopic Mass: 478.21038669
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H30N2O6/c1-32-24-12-20-9-11-29(15-21(20)13-25(24)33-2)16-22-14-23(30)26(17-34-22)35-18-27(31)28-10-8-19-6-4-3-5-7-19/h3-7,12-14,17H,8-11,15-16,18H2,1-2H3,(H,28,31)
• InChIKey: WANOHEHCHYXAKT-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-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164280188
• PubChem CID: 51052257

CALCULATED PROPERTIES

• Acid pKa: 14.973905
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2381878
• LogD (pH = 7.4): 2.6684778
• Log P: 2.677962
• Molar Refractivity: 134.7634 cm^3
• Polarizability: 51.078278 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds