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

• ChemBase ID: 220177
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H23NO6/c1-13-17-5-4-16(25)10-19(17)30-23(27)18(13)11-22(26)24-7-6-14-8-20(28-2)21(29-3)9-15(14)12-24/h4-5,8-10,25H,6-7,11-12H2,1-3H3
• InChIKey: YOPLCFZUZGEEBP-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-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164276087
• PubChem CID: 17572011

CALCULATED PROPERTIES

• Acid pKa: 7.7667975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3861666
• LogD (pH = 7.4): 2.234417
• Log P: 2.388495
• Molar Refractivity: 110.8992 cm^3
• Polarizability: 42.480335 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