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

• ChemBase ID: 220489
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H25NO6/c1-14-18-6-5-17(28-2)11-20(18)31-24(27)19(14)12-23(26)25-8-7-15-9-21(29-3)22(30-4)10-16(15)13-25/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: UEHHATIMFWFRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276399
• PubChem CID: 17572294

CALCULATED PROPERTIES

• Acid pKa: 14.707601
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.534389
• LogD (pH = 7.4): 2.534389
• Log P: 2.534389
• Molar Refractivity: 115.3815 cm^3
• Polarizability: 44.38716 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