(1S,9R)-11-{[6-(azepan-1-ylmethyl)-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227446
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCCCCC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-26-20(12-23(30)25(32)22(26)17-27-9-4-2-3-5-10-27)16-28-13-18-11-19(15-28)21-7-6-8-24(31)29(21)14-18/h6-8,12,18-19,32H,2-5,9-11,13-17H2,1H3
• InChIKey: HSOIAQSJLYVVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[6-(azepan-1-ylmethyl)-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[6-(azepan-1-ylmethyl)-5-hydroxy-1-methyl-4-oxopyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283356
• PubChem CID: 71754576

CALCULATED PROPERTIES

• Acid pKa: 11.580361
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.237794
• LogD (pH = 7.4): 0.15367238
• Log P: 1.3457534
• Molar Refractivity: 132.0356 cm^3
• Polarizability: 48.255527 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds