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

• ChemBase ID: 220037
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C24H25NO6/c1-14-9-23(27)31-24-15(2)19(6-5-18(14)24)30-13-22(26)25-8-7-16-10-20(28-3)21(29-4)11-17(16)12-25/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: JCFKQJRNXMXQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275947
• PubChem CID: 8564011

CALCULATED PROPERTIES

• Acid pKa: 16.539446
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0059164
• LogD (pH = 7.4): 3.0059164
• Log P: 3.0059164
• Molar Refractivity: 115.8838 cm^3
• Polarizability: 44.3135 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