3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 219811
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C24H25NO6/c1-13-17-5-6-19(26)14(2)23(17)31-24(28)18(13)11-22(27)25-8-7-15-9-20(29-3)21(30-4)10-16(15)12-25/h5-6,9-10,26H,7-8,11-12H2,1-4H3
• InChIKey: SZUPVXZXHNCKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-hydroxy-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164275721
• PubChem CID: 17571697

CALCULATED PROPERTIES

• Acid pKa: 8.212777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9010806
• LogD (pH = 7.4): 2.8401432
• Log P: 2.9019163
• Molar Refractivity: 115.9404 cm^3
• Polarizability: 44.243313 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds