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

• ChemBase ID: 224323
• Molecular Formular: C24H26N2O7
• Molecular Mass: 454.47244
• Monoisotopic Mass: 454.17400118
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)NCc1occc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)NCc1ccco1
• InChI: InChI=1S/C24H26N2O7/c1-29-21-8-16-5-6-26(12-17(16)9-22(21)30-2)13-19-10-20(27)23(14-32-19)33-15-24(28)25-11-18-4-3-7-31-18/h3-4,7-10,14H,5-6,11-13,15H2,1-2H3,(H,25,28)
• InChIKey: DLGXDPNSCXLNRF-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-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl}oxy)-N-(furan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164280233
• PubChem CID: 51052294

CALCULATED PROPERTIES

• Acid pKa: 12.398539
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0097731
• LogD (pH = 7.4): 1.4400593
• Log P: 1.4495475
• Molar Refractivity: 122.3993 cm^3
• Polarizability: 46.150692 Å^3
• Polar Surface Area: 99.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds