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

• ChemBase ID: 220689
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)Nc4ccc(cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H25N3O3/c1-15-5-7-18(8-6-15)23-20(26)9-10-21(27)24-12-16-11-17(14-24)19-3-2-4-22(28)25(19)13-16/h2-8,16-17H,9-14H2,1H3,(H,23,26)
• InChIKey: VOZDARJBHSTPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276599
• PubChem CID: 42648643

CALCULATED PROPERTIES

• Acid pKa: 14.5431795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1026733
• LogD (pH = 7.4): 1.1026746
• Log P: 1.1026747
• Molar Refractivity: 110.706 cm^3
• Polarizability: 40.667255 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds