3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,7-dimethoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 220378
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H27NO7/c1-14-18(25(28)33-22-11-17(29-2)10-21(32-5)24(14)22)12-23(27)26-7-6-15-8-19(30-3)20(31-4)9-16(15)13-26/h8-11H,6-7,12-13H2,1-5H3
• InChIKey: VPHOTEMVNOXNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276288
• PubChem CID: 17572194

CALCULATED PROPERTIES

• Acid pKa: 14.615898
• 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: 46.92397 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