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

• ChemBase ID: 222877
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C22H27N5O3/c1-23-22(29)15-12-26(2)18(19(15)30-4)20-25-16-11-14(9-10-17(16)27(20)3)24-21(28)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3,(H,23,29)(H,24,28)
• InChIKey: CQABSUXNPFXVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278787
• PubChem CID: 45490537

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5189886
• LogD (pH = 7.4): 2.5543287
• Log P: 2.5548007
• Molar Refractivity: 126.4023 cm^3
• Polarizability: 44.847046 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.117403

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds