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

• ChemBase ID: 222904
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccccc2)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1)C)C(=O)NC(C)C
• InChI: InChI=1S/C25H27N5O3/c1-15(2)26-25(32)18-14-29(3)21(22(18)33-5)23-28-19-13-17(11-12-20(19)30(23)4)27-24(31)16-9-7-6-8-10-16/h6-15H,1-5H3,(H,26,32)(H,27,31)
• InChIKey: JEGKNCPQVVNRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278814
• PubChem CID: 45490558

CALCULATED PROPERTIES

• Acid pKa: 10.756798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.478897
• LogD (pH = 7.4): 3.512787
• Log P: 3.5134244
• Molar Refractivity: 139.639 cm^3
• Polarizability: 49.624554 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