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

• ChemBase ID: 220418
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H27NO6/c1-15-19-6-5-18(29-2)13-21(19)32-25(28)20(15)7-8-24(27)26-10-9-16-11-22(30-3)23(31-4)12-17(16)14-26/h5-6,11-13H,7-10,14H2,1-4H3
• InChIKey: PHAHQPQJXCESFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276328
• PubChem CID: 17572230

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.978957
• LogD (pH = 7.4): 2.9789577
• Log P: 2.9789577
• Molar Refractivity: 119.9825 cm^3
• Polarizability: 46.224648 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