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

• ChemBase ID: 224395
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H27NO7/c1-30-23-10-18-7-8-27(13-20(18)11-24(23)31-2)14-21-12-22(28)25(16-33-21)34-15-17-5-4-6-19(9-17)26(29)32-3/h4-6,9-12,16H,7-8,13-15H2,1-3H3
• InChIKey: LOBOCOJHSZVFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280305
• PubChem CID: 51052348

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0582867
• LogD (pH = 7.4): 3.488577
• Log P: 3.498061
• Molar Refractivity: 129.2302 cm^3
• Polarizability: 48.770294 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds