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

• ChemBase ID: 197235
• Molecular Formular: C26H33N3O5
• Molecular Mass: 467.55732
• Monoisotopic Mass: 467.24202117
• SMILES: n12c([C@@H]3CN(C(=O)CCCC(=O)NCCc4c(c(OC)ccc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cccc(c1OC)CCNC(=O)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H33N3O5/c1-33-22-8-3-6-19(26(22)34-2)12-13-27-23(30)9-5-10-24(31)28-15-18-14-20(17-28)21-7-4-11-25(32)29(21)16-18/h3-4,6-8,11,18,20H,5,9-10,12-17H2,1-2H3,(H,27,30)
• InChIKey: RQIHZAXVZLGPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

Database IDs

• PubChem SID: 164253145
• PubChem CID: 1750688

CALCULATED PROPERTIES

• Acid pKa: 15.560616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7140386
• LogD (pH = 7.4): 0.7140452
• Log P: 0.71404535
• Molar Refractivity: 131.0014 cm^3
• Polarizability: 49.49167 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds