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

• ChemBase ID: 224167
• Molecular Formular: C29H34N2O8
• Molecular Mass: 538.58886
• Monoisotopic Mass: 538.23151606
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)COc2coc(cc2=O)CN2CCc3c(C2)cc(c(c3)OC)OC)ccc1OC
• InChI: InChI=1S/C29H34N2O8/c1-34-24-6-5-19(11-25(24)35-2)7-9-30-29(33)18-39-28-17-38-22(14-23(28)32)16-31-10-8-20-12-26(36-3)27(37-4)13-21(20)15-31/h5-6,11-14,17H,7-10,15-16,18H2,1-4H3,(H,30,33)
• InChIKey: SZNJLZSXOGIOOZ-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-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164280077
• PubChem CID: 51052152

CALCULATED PROPERTIES

• Acid pKa: 14.711923
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.9228452
• LogD (pH = 7.4): 2.3531353
• Log P: 2.3626196
• Molar Refractivity: 147.6898 cm^3
• Polarizability: 56.14283 Å^3
• Polar Surface Area: 104.79 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds