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

• ChemBase ID: 223023
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C)C(=O)N
• InChI: InChI=1S/C21H25N5O3/c1-25-11-14(19(22)27)18(29-3)17(25)20-24-15-10-13(8-9-16(15)26(20)2)23-21(28)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3,(H2,22,27)(H,23,28)
• InChIKey: DPAODTFTKRWUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278933
• PubChem CID: 45490641

CALCULATED PROPERTIES

• Acid pKa: 12.867021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2952962
• LogD (pH = 7.4): 2.330654
• Log P: 2.3311245
• Molar Refractivity: 121.5056 cm^3
• Polarizability: 43.006134 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds