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

• ChemBase ID: 224380
• Molecular Formular: C28H32N2O7
• Molecular Mass: 508.56288
• Monoisotopic Mass: 508.22095137
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C28H32N2O7/c1-33-22-6-4-19(5-7-22)8-10-29-28(32)18-37-27-17-36-23(14-24(27)31)16-30-11-9-20-12-25(34-2)26(35-3)13-21(20)15-30/h4-7,12-14,17H,8-11,15-16,18H2,1-3H3,(H,29,32)
• InChIKey: HJJBCSQCQKKITA-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-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164280290
• PubChem CID: 51052335

CALCULATED PROPERTIES

• Acid pKa: 14.82413
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0805166
• LogD (pH = 7.4): 2.5108066
• Log P: 2.5202909
• Molar Refractivity: 141.2266 cm^3
• Polarizability: 53.60765 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds