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

• ChemBase ID: 225410
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1coc(cc1=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C26H27NO7/c1-30-20-6-4-17(5-7-20)23(29)15-34-26-16-33-21(12-22(26)28)14-27-9-8-18-10-24(31-2)25(32-3)11-19(18)13-27/h4-7,10-12,16H,8-9,13-15H2,1-3H3
• InChIKey: DYRQISSXCCDWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281320
• PubChem CID: 56763613

CALCULATED PROPERTIES

• Acid pKa: 16.268621
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.7143657
• LogD (pH = 7.4): 2.8427532
• Log P: 2.844662
• Molar Refractivity: 128.9572 cm^3
• Polarizability: 48.766197 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds