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

• ChemBase ID: 217253
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(oc2c(c1=O)cccc2)O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)oc2c(c1=O)cccc2
• InChI: InChI=1S/C20H19NO5/c1-24-15-9-11-7-8-21-18(13(11)10-16(15)25-2)17-19(22)12-5-3-4-6-14(12)26-20(17)23/h3-6,9-10,18,21,23H,7-8H2,1-2H3
• InChIKey: HWRSRINZSFJLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-hydroxychromen-4-one

Database IDs

• PubChem SID: 164273163
• PubChem CID: 54703008

CALCULATED PROPERTIES

• Acid pKa: 6.707554
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1583073
• LogD (pH = 7.4): 2.2172465
• Log P: 2.175136
• Molar Refractivity: 105.6493 cm^3
• Polarizability: 37.106365 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds