N-benzyl-3-(4-methoxybenzamido)-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

• ChemBase ID: 228179
• Molecular Formular: C33H32N4O4
• Molecular Mass: 548.63158
• Monoisotopic Mass: 548.24235552
• SMILES: n12c([C@@H]3CN(c4c(NC(=O)c5ccc(cc5)OC)cc(C(=O)NCc5ccccc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1cc(ccc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H32N4O4/c1-41-27-13-10-24(11-14-27)33(40)35-28-17-25(32(39)34-18-22-6-3-2-4-7-22)12-15-30(28)36-19-23-16-26(21-36)29-8-5-9-31(38)37(29)20-23/h2-15,17,23,26H,16,18-21H2,1H3,(H,34,39)(H,35,40)
• InChIKey: YZLPFQJUCZGKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284089
• PubChem CID: 71755295

CALCULATED PROPERTIES

• Acid pKa: 10.874357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7264774
• LogD (pH = 7.4): 3.7271683
• Log P: 3.7273176
• Molar Refractivity: 163.3059 cm^3
• Polarizability: 59.653725 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds