5-(5-cyclohexaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222805
• Molecular Formular: C24H31N5O3
• Molecular Mass: 437.53464
• Monoisotopic Mass: 437.24268988
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCCC2)c3)c(c(cn1C)C(=O)NCC)OC
• Canonical SMILES: CCNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C1CCCCC1)C
• InChI: InChI=1S/C24H31N5O3/c1-5-25-24(31)17-14-28(2)20(21(17)32-4)22-27-18-13-16(11-12-19(18)29(22)3)26-23(30)15-9-7-6-8-10-15/h11-15H,5-10H2,1-4H3,(H,25,31)(H,26,30)
• InChIKey: IHOZVHFRHUHNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclohexaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-cyclohexaneamido-1-methyl-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278715
• PubChem CID: 45490488

CALCULATED PROPERTIES

• Acid pKa: 13.177113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.320367
• LogD (pH = 7.4): 3.3557053
• Log P: 3.3561773
• Molar Refractivity: 135.7519 cm^3
• Polarizability: 48.530296 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds