3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-6,7-dimethoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 220215
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H27NO7/c1-14-17-10-22(31-4)23(32-5)12-19(17)33-25(28)18(14)11-24(27)26-7-6-15-8-20(29-2)21(30-3)9-16(15)13-26/h8-10,12H,6-7,11,13H2,1-5H3
• InChIKey: RJOYFUAGCNZYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-6,7-dimethoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6,7-dimethoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164276125
• PubChem CID: 17572042

CALCULATED PROPERTIES

• Acid pKa: 14.696904
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3767176
• LogD (pH = 7.4): 2.3767176
• Log P: 2.3767178
• Molar Refractivity: 121.8447 cm^3
• Polarizability: 46.92323 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds