4-[(1R,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide

• ChemBase ID: 312918
• Molecular Formular: C26H21N3O3
• Molecular Mass: 423.46324
• Monoisotopic Mass: 423.15829155
• SMILES: [C@@]12([C@H](C(=O)N(C1=O)c1ccc(cc1)C(=O)Nc1cccc3c1nccc3)[C@@H]1C=C[C@H]2C1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)[C@H]2[C@](C1=O)(C)[C@@H]1C[C@H]2C=C1)Nc1cccc2c1nccc2
• InChI: InChI=1S/C26H21N3O3/c1-26-18-10-7-17(14-18)21(26)24(31)29(25(26)32)19-11-8-16(9-12-19)23(30)28-20-6-2-4-15-5-3-13-27-22(15)20/h2-13,17-18,21H,14H2,1H3,(H,28,30)/t17-,18+,21+,26+/m1/s1
• InChIKey: JLUGUZSHOFCGPZ-SJGOCFNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
• IUPAC Traditional name: 4-[(1R,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
• Synonyms: IWR-1; IWR-1-endo

Database IDs

• CAS Number: 1127442-82-3

CALCULATED PROPERTIES

• Acid pKa: 12.332461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.505578
• LogD (pH = 7.4): 3.5088756
• Log P: 3.5089226
• Molar Refractivity: 121.2709 cm^3
• Polarizability: 46.80576 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: beta-catenin; Wnt

Product Information

• Salt Data: Free Base