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

• ChemBase ID: 220003
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H27NO6/c1-14-8-21(24-15(2)16(3)25(28)32-22(24)9-14)31-13-23(27)26-7-6-17-10-19(29-4)20(30-5)11-18(17)12-26/h8-11H,6-7,12-13H2,1-5H3
• InChIKey: FJTSASPRTIHUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275913
• PubChem CID: 17571867

CALCULATED PROPERTIES

• Acid pKa: 16.53889
• 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: 46.150482 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