N-(4-methoxyphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

• ChemBase ID: 221223
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: n12c([C@@H]3CN(C(=O)CCCC(=O)Nc4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)NC(=O)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O4/c1-30-19-10-8-18(9-11-19)24-21(27)5-3-6-22(28)25-13-16-12-17(15-25)20-4-2-7-23(29)26(20)14-16/h2,4,7-11,16-17H,3,5-6,12-15H2,1H3,(H,24,27)
• InChIKey: DHCGJQUFYAYPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

Database IDs

• PubChem SID: 164277133
• PubChem CID: 42648753

CALCULATED PROPERTIES

• Acid pKa: 14.789552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87614435
• LogD (pH = 7.4): 0.8761506
• Log P: 0.8761507
• Molar Refractivity: 116.729 cm^3
• Polarizability: 43.272537 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds