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

• ChemBase ID: 226529
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN1CCCCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN1CCCCCC1)O
• InChI: InChI=1S/C24H32N2O5/c1-29-21-11-17-7-10-26(13-18(17)12-22(21)30-2)14-19-16-31-24(28)20(23(19)27)15-25-8-5-3-4-6-9-25/h11-12,16,28H,3-10,13-15H2,1-2H3
• InChIKey: SNURUUXEFPZVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282439
• PubChem CID: 71753693

CALCULATED PROPERTIES

• Acid pKa: 7.449188
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.23421149
• LogD (pH = 7.4): 2.090008
• Log P: 2.2892687
• Molar Refractivity: 130.5228 cm^3
• Polarizability: 46.52117 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds