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

• ChemBase ID: 221059
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)Nc4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H25N3O4/c1-29-18-7-5-17(6-8-18)23-20(26)9-10-21(27)24-12-15-11-16(14-24)19-3-2-4-22(28)25(19)13-15/h2-8,15-16H,9-14H2,1H3,(H,23,26)
• InChIKey: BEIDYBTYYJJYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164276969
• PubChem CID: 42648725

CALCULATED PROPERTIES

• Acid pKa: 14.763611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43158057
• LogD (pH = 7.4): 0.431582
• Log P: 0.43158203
• Molar Refractivity: 112.128 cm^3
• Polarizability: 41.435646 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds