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

• ChemBase ID: 225422
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)OCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H27NO7/c1-30-23-10-19-8-9-27(13-20(19)11-24(23)31-2)14-21-12-22(28)25(16-32-21)33-17-26(29)34-15-18-6-4-3-5-7-18/h3-7,10-12,16H,8-9,13-15,17H2,1-2H3
• InChIKey: SRLYBBVDCZCUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281332
• PubChem CID: 56763624

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.678687
• LogD (pH = 7.4): 3.1089773
• Log P: 3.1184614
• Molar Refractivity: 128.0586 cm^3
• Polarizability: 48.80026 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds