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

• ChemBase ID: 196347
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4ccc(cc4)OCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H28N4O4/c1-2-31-19-8-6-18(7-9-19)25-21(28)10-11-24-23(30)26-13-16-12-17(15-26)20-4-3-5-22(29)27(20)14-16/h3-9,16-17H,2,10-15H2,1H3,(H,24,30)(H,25,28)
• InChIKey: XMZFVIHXDZKBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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: 164252257
• PubChem CID: 1800660

CALCULATED PROPERTIES

• Acid pKa: 14.496386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56865335
• LogD (pH = 7.4): 0.5686538
• Log P: 0.5686538
• Molar Refractivity: 120.3407 cm^3
• Polarizability: 44.41926 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds