5-{[(2R)-butan-2-yl]amino}-N1-[8-(5-cyclopropanecarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzene-1,4-dicarboxamide

• ChemBase ID: 312967
• Molecular Formular: C29H37N5O3
• Molecular Mass: 503.63578
• Monoisotopic Mass: 503.28964007
• SMILES: c1(ncc(cc1)C(=O)C1CC1)N1C2CCC1CC(C2)NC(=O)c1cc(c(cc1C)C(=O)N)N[C@@H](CC)C
• Canonical SMILES: CC[C@H](Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(cc1C(=O)N)C)C
• InChI: InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m1/s1
• InChIKey: LHGWWAFKVCIILM-LAQKFSSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2R)-butan-2-yl]amino}-N1-[8-(5-cyclopropanecarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzene-1,4-dicarboxamide
• IUPAC Traditional name: 5-[(2R)-butan-2-ylamino]-N1-[8-(5-cyclopropanecarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methylbenzene-1,4-dicarboxamide
• Synonyms: XL888

Database IDs

• CAS Number: 1149705-71-4

CALCULATED PROPERTIES

• Acid pKa: 14.2902355
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.8693717
• LogD (pH = 7.4): 3.9860716
• Log P: 3.9877942
• Molar Refractivity: 146.8275 cm^3
• Polarizability: 54.232903 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: HSP (e.g. HSP90)

Product Information

• Salt Data: Free Base