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

• ChemBase ID: 219853
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C24H25NO6/c1-13-7-18(26)23-14(2)17(24(28)31-21(23)8-13)11-22(27)25-6-5-15-9-19(29-3)20(30-4)10-16(15)12-25/h7-10,26H,5-6,11-12H2,1-4H3
• InChIKey: XRPVGDKAMMZURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275763
• PubChem CID: 17571734

CALCULATED PROPERTIES

• Acid pKa: 7.6612988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.89895
• LogD (pH = 7.4): 2.7137008
• Log P: 2.9019163
• Molar Refractivity: 115.9404 cm^3
• Polarizability: 44.24339 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds