(1S,9R)-6-oxo-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 193327
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n12c([C@@H]3CN(C(=O)NC(c4cc(C(=C)C)ccc4)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(c1cccc(c1)C(=C)C)(C)C
• InChI: InChI=1S/C24H29N3O2/c1-16(2)18-7-5-8-20(12-18)24(3,4)25-23(29)26-13-17-11-19(15-26)21-9-6-10-22(28)27(21)14-17/h5-10,12,17,19H,1,11,13-15H2,2-4H3,(H,25,29)
• InChIKey: OXTZXOOCKNLCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-6-oxo-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-6-oxo-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164249237
• PubChem CID: 1793016

CALCULATED PROPERTIES

• Acid pKa: 15.081672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6779401
• LogD (pH = 7.4): 2.6779406
• Log P: 2.6779406
• Molar Refractivity: 117.7055 cm^3
• Polarizability: 44.18912 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds