6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 226520
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: c1(n(c(cc(=O)c1O)CN1CCCCCC1)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(CN2CCCCCC2)n(c(c1O)CN1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C24H39N3O2/c1-23(2)12-19-13-24(3,16-23)17-27(19)15-20-22(29)21(28)11-18(25(20)4)14-26-9-7-5-6-8-10-26/h11,19,29H,5-10,12-17H2,1-4H3
• InChIKey: VWBVBJVQKCKFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 6-(azepan-1-ylmethyl)-3-hydroxy-1-methyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyridin-4-one

Database IDs

• PubChem SID: 164282430
• PubChem CID: 71753685

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.7075865
• LogD (pH = 7.4): 1.7363756
• Log P: 3.6439373
• Molar Refractivity: 122.3757 cm^3
• Polarizability: 46.419613 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.753682
• H Acceptors: 5
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds