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

• ChemBase ID: 219322
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1Cc3c(cc(c(c3)OC)OC)CC1)cc2)c1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-32-25-12-19-10-11-29(16-20(19)13-26(25)33-2)27(30)17-34-21-8-9-22-23(18-6-4-3-5-7-18)15-28(31)35-24(22)14-21/h3-9,12-15H,10-11,16-17H2,1-2H3
• InChIKey: BRSDBGYTVWPGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275232
• PubChem CID: 16409230

CALCULATED PROPERTIES

• Acid pKa: 16.539906
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.626299
• LogD (pH = 7.4): 3.626299
• Log P: 3.626299
• Molar Refractivity: 140.1133 cm^3
• Polarizability: 50.274117 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds