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

• ChemBase ID: 228141
• Molecular Formular: C23H30N4O3S
• Molecular Mass: 442.5743
• Monoisotopic Mass: 442.20386184
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCSCC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCSCC1)C
• InChI: InChI=1S/C23H30N4O3S/c1-24-18(10-21(28)23(30)20(24)15-25-5-7-31-8-6-25)14-26-11-16-9-17(13-26)19-3-2-4-22(29)27(19)12-16/h2-4,10,16-17,30H,5-9,11-15H2,1H3
• InChIKey: VLRTUOMFEOVXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284051
• PubChem CID: 71755259

CALCULATED PROPERTIES

• Acid pKa: 11.478522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8791137
• LogD (pH = 7.4): -0.26508155
• Log P: 0.41197744
• Molar Refractivity: 130.6527 cm^3
• Polarizability: 47.639946 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