2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4H-pyran-4-one

• ChemBase ID: 225480
• Molecular Formular: C27H29NO8
• Molecular Mass: 495.52106
• Monoisotopic Mass: 495.18931689
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H29NO8/c1-31-23-6-5-18(10-24(23)32-2)22(30)15-36-27-16-35-20(12-21(27)29)14-28-8-7-17-9-25(33-3)26(34-4)11-19(17)13-28/h5-6,9-12,16H,7-8,13-15H2,1-4H3
• InChIKey: QFAVBJBKKSHXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4H-pyran-4-one
• IUPAC Traditional name: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]pyran-4-one

Database IDs

• PubChem SID: 164281390
• PubChem CID: 56763675

CALCULATED PROPERTIES

• Acid pKa: 16.134602
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 2.5566943
• LogD (pH = 7.4): 2.6850817
• Log P: 2.6869907
• Molar Refractivity: 135.4204 cm^3
• Polarizability: 51.30245 Å^3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds