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

• ChemBase ID: 219844
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: N1(C(=O)COc2cc3oc(=O)cc(c3cc2)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H23NO6/c1-14-8-23(26)30-19-11-17(4-5-18(14)19)29-13-22(25)24-7-6-15-9-20(27-2)21(28-3)10-16(15)12-24/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: ZEGDHFAMYQRRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275754
• PubChem CID: 7758341

CALCULATED PROPERTIES

• Acid pKa: 16.539906
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4924948
• LogD (pH = 7.4): 2.4924948
• Log P: 2.4924948
• Molar Refractivity: 110.8426 cm^3
• Polarizability: 42.55031 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