7-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 219947
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H27NO6/c1-14-15(2)25(28)32-24-16(3)20(7-6-19(14)24)31-13-23(27)26-9-8-17-10-21(29-4)22(30-5)11-18(17)12-26/h6-7,10-11H,8-9,12-13H2,1-5H3
• InChIKey: NUNVYRDIJOXBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164275857
• PubChem CID: 17571815

CALCULATED PROPERTIES

• Acid pKa: 16.539446
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4014668
• LogD (pH = 7.4): 3.4014668
• Log P: 3.4014668
• Molar Refractivity: 120.2409 cm^3
• Polarizability: 46.150417 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