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

• ChemBase ID: 219700
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C24H25NO6/c1-14-7-20(24-15(2)9-23(27)31-21(24)8-14)30-13-22(26)25-6-5-16-10-18(28-3)19(29-4)11-17(16)12-25/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: FXBNSWMSBQQINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275610
• PubChem CID: 16409591

CALCULATED PROPERTIES

• Acid pKa: 16.53889
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0059164
• LogD (pH = 7.4): 3.0059164
• Log P: 3.0059164
• Molar Refractivity: 115.8838 cm^3
• Polarizability: 44.313557 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds