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

• ChemBase ID: 219385
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)CCC3
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H27NO6/c1-15-21(8-7-19-18-5-4-6-20(18)26(29)33-25(15)19)32-14-24(28)27-10-9-16-11-22(30-2)23(31-3)12-17(16)13-27/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
• InChIKey: VKEAOWZHSKPVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275295
• PubChem CID: 16409288

CALCULATED PROPERTIES

• Acid pKa: 16.539446
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3823094
• LogD (pH = 7.4): 3.3823094
• Log P: 3.3823094
• Molar Refractivity: 123.0397 cm^3
• Polarizability: 47.265244 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