N-[(3,5-dimethoxyphenyl)methyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 184166
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4cc(cc(c4)OC)OC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc(CNC(=O)CCC(=O)N2C[C@@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(c1)OC
• InChI: InChI=1S/C24H29N3O5/c1-31-19-9-16(10-20(11-19)32-2)12-25-22(28)6-7-23(29)26-13-17-8-18(15-26)21-4-3-5-24(30)27(21)14-17/h3-5,9-11,17-18H,6-8,12-15H2,1-2H3,(H,25,28)/t17-,18-/m0/s1
• InChIKey: VLNAWMFOCUFEON-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethoxyphenyl)methyl]-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-[(3,5-dimethoxyphenyl)methyl]-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: 164240076
• PubChem CID: 16395902

CALCULATED PROPERTIES

• Acid pKa: 15.307131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.019186053
• LogD (pH = 7.4): -0.01918457
• Log P: -0.019184547
• Molar Refractivity: 121.6454 cm^3
• Polarizability: 45.81566 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds