5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one

• ChemBase ID: 225519
• Molecular Formular: C25H24ClNO6
• Molecular Mass: 469.91416
• Monoisotopic Mass: 469.12921517
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H24ClNO6/c1-30-23-9-17-7-8-27(12-18(17)10-24(23)31-2)13-20-11-21(28)25(15-32-20)33-14-22(29)16-3-5-19(26)6-4-16/h3-6,9-11,15H,7-8,12-14H2,1-2H3
• InChIKey: LUKCUYWVYXTTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyran-4-one

Database IDs

• PubChem SID: 164281429
• PubChem CID: 56763709

CALCULATED PROPERTIES

• Acid pKa: 16.046276
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.4760816
• LogD (pH = 7.4): 3.604469
• Log P: 3.606378
• Molar Refractivity: 127.2988 cm^3
• Polarizability: 48.13114 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds