N-(4-methylphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

• ChemBase ID: 221073
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n12c([C@@H]3CN(C(=O)CCCC(=O)Nc4ccc(cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3/c1-16-8-10-19(11-9-16)24-21(27)5-3-6-22(28)25-13-17-12-18(15-25)20-4-2-7-23(29)26(20)14-17/h2,4,7-11,17-18H,3,5-6,12-15H2,1H3,(H,24,27)
• InChIKey: HCXIBHNRUMXIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC Traditional name: N-(4-methylphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

Database IDs

• PubChem SID: 164276983
• PubChem CID: 42648727

CALCULATED PROPERTIES

• Acid pKa: 14.5678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.547237
• LogD (pH = 7.4): 1.5472432
• Log P: 1.5472434
• Molar Refractivity: 115.307 cm^3
• Polarizability: 42.50651 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds