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

• ChemBase ID: 224384
• Molecular Formular: C24H30N2O6
• Molecular Mass: 442.5048
• Monoisotopic Mass: 442.21038669
• SMILES: N1(C(=O)COc2c(=O)cc(oc2)CN2CCCCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1coc(cc1=O)CN1CCCCC1
• InChI: InChI=1S/C24H30N2O6/c1-29-21-10-17-6-9-26(13-18(17)11-22(21)30-2)24(28)16-32-23-15-31-19(12-20(23)27)14-25-7-4-3-5-8-25/h10-12,15H,3-9,13-14,16H2,1-2H3
• InChIKey: VGWCXJKEMIUARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280294
• PubChem CID: 51052339

CALCULATED PROPERTIES

• Acid pKa: 16.530195
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.099360906
• LogD (pH = 7.4): 1.550352
• Log P: 1.7388699
• Molar Refractivity: 122.4345 cm^3
• Polarizability: 46.376812 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds