N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 222880
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N5O3/c1-26-13-16(23(30)28-10-4-5-11-28)20(31-3)19(26)21-25-17-12-15(8-9-18(17)27(21)2)24-22(29)14-6-7-14/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,24,29)
• InChIKey: LGNFQEXEWVDCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}cyclopropanecarboxamide

Database IDs

• PubChem SID: 164278790
• PubChem CID: 45490539

CALCULATED PROPERTIES

• Acid pKa: 13.509055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2593448
• LogD (pH = 7.4): 2.2946656
• Log P: 2.295137
• Molar Refractivity: 129.638 cm^3
• Polarizability: 45.960308 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds