N-(4-ethylphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide

• ChemBase ID: 198332
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4ccc(cc4)CC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H28N4O3/c1-2-16-6-8-19(9-7-16)25-21(28)10-11-24-23(30)26-13-17-12-18(15-26)20-4-3-5-22(29)27(20)14-17/h3-9,17-18H,2,10-15H2,1H3,(H,24,30)(H,25,28)
• InChIKey: QJIMGXJWUVAKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanamide
• IUPAC Traditional name: N-(4-ethylphenyl)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanamide

Database IDs

• PubChem SID: 164254242
• PubChem CID: 1802124

CALCULATED PROPERTIES

• Acid pKa: 14.3856125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3275068
• LogD (pH = 7.4): 1.3275071
• Log P: 1.3275071
• Molar Refractivity: 118.7711 cm^3
• Polarizability: 43.648293 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds