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

• ChemBase ID: 196866
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4c(cc(cc4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H28N4O3/c1-15-6-7-19(16(2)10-15)25-21(28)8-9-24-23(30)26-12-17-11-18(14-26)20-4-3-5-22(29)27(20)13-17/h3-7,10,17-18H,8-9,11-14H2,1-2H3,(H,24,30)(H,25,28)
• InChIKey: ACRGNQCNIGRVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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: 164252776
• PubChem CID: 1749808

CALCULATED PROPERTIES

• Acid pKa: 14.577431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3963594
• LogD (pH = 7.4): 1.3963599
• Log P: 1.3963599
• Molar Refractivity: 119.2113 cm^3
• Polarizability: 43.573593 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds