N-(2-oxo-2-{4-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-diene-11-carbonyl]piperidin-1-yl}ethyl)benzamide

• ChemBase ID: 218242
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: N1(C(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)C[C@@H]2n3c(C[C@H](C1)C2)cccc3=O
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1C[C@@H]2C[C@H](C1)n1c(C2)cccc1=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C26H30N4O4/c31-23-8-4-7-21-13-18-14-22(30(21)23)17-29(16-18)26(34)20-9-11-28(12-10-20)24(32)15-27-25(33)19-5-2-1-3-6-19/h1-8,18,20,22H,9-17H2,(H,27,33)
• InChIKey: OUZPJPDPGSAIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2-{4-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-diene-11-carbonyl]piperidin-1-yl}ethyl)benzamide
• IUPAC Traditional name: N-(2-oxo-2-{4-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-diene-11-carbonyl]piperidin-1-yl}ethyl)benzamide

Database IDs

• PubChem SID: 164274152
• PubChem CID: 16408217

CALCULATED PROPERTIES

• Acid pKa: 14.949802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15075131
• LogD (pH = 7.4): 0.15075734
• Log P: 0.15075742
• Molar Refractivity: 129.7255 cm^3
• Polarizability: 48.407883 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds