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

• ChemBase ID: 227646
• Molecular Formular: C29H34N4O4
• Molecular Mass: 502.60466
• Monoisotopic Mass: 502.25800559
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CC(OCC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCOC(C1)c1ccccc1)C
• InChI: InChI=1S/C29H34N4O4/c1-30-23(17-32-14-20-12-22(16-32)24-8-5-9-28(35)33(24)15-20)13-26(34)29(36)25(30)18-31-10-11-37-27(19-31)21-6-3-2-4-7-21/h2-9,13,20,22,27,36H,10-12,14-19H2,1H3
• InChIKey: LSWNFDFVEDZTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283556
• PubChem CID: 71754771

CALCULATED PROPERTIES

• Acid pKa: 11.41353
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1817143
• LogD (pH = 7.4): 0.97268134
• Log P: 1.6165584
• Molar Refractivity: 148.6499 cm^3
• Polarizability: 54.854687 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds