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

• ChemBase ID: 220526
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H25NO6/c1-14-13-32-21-11-22-19(9-18(14)21)15(2)20(26(29)33-22)10-25(28)27-6-5-16-7-23(30-3)24(31-4)8-17(16)12-27/h7-9,11,13H,5-6,10,12H2,1-4H3
• InChIKey: CRHMDUVESHPJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276436
• PubChem CID: 17572326

CALCULATED PROPERTIES

• Acid pKa: 14.69228
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.364605
• LogD (pH = 7.4): 3.364605
• Log P: 3.364605
• Molar Refractivity: 122.8006 cm^3
• Polarizability: 47.991756 Å^3
• Polar Surface Area: 78.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds