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

• ChemBase ID: 197503
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4ccc(cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H30N4O3/c1-16(2)18-6-8-20(9-7-18)26-22(29)10-11-25-24(31)27-13-17-12-19(15-27)21-4-3-5-23(30)28(21)14-17/h3-9,16-17,19H,10-15H2,1-2H3,(H,25,31)(H,26,29)
• InChIKey: AKCNARCKRKZAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-N-[4-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-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: 164253413
• PubChem CID: 1751222

CALCULATED PROPERTIES

• Acid pKa: 14.345752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6145258
• LogD (pH = 7.4): 1.6145263
• Log P: 1.6145263
• Molar Refractivity: 123.3197 cm^3
• Polarizability: 45.486103 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