6-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 224635
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C25H27NO6/c1-15-9-25(28)32-21-13-20(29-2)17(10-19(15)21)5-6-24(27)26-8-7-16-11-22(30-3)23(31-4)12-18(16)14-26/h9-13H,5-8,14H2,1-4H3
• InChIKey: WSLYHBLZHKAIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280545
• PubChem CID: 52905164

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0968282
• LogD (pH = 7.4): 3.0968285
• Log P: 3.0968285
• Molar Refractivity: 120.6666 cm^3
• Polarizability: 46.22238 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds