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

• ChemBase ID: 224112
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H28N2O7/c1-31-20-6-4-5-19(11-20)27-26(30)16-35-25-15-34-21(12-22(25)29)14-28-8-7-17-9-23(32-2)24(33-3)10-18(17)13-28/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H,27,30)
• InChIKey: BPQAKDQFQMUWPL-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-(3-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(3-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164280022
• PubChem CID: 51052101

CALCULATED PROPERTIES

• Acid pKa: 12.41808
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0849504
• LogD (pH = 7.4): 2.5152366
• Log P: 2.524725
• Molar Refractivity: 133.4174 cm^3
• Polarizability: 49.923927 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds