1-(4-Benzhydrylpiperazin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile , CAS No.294850-28-5

CAS: 294850-28-5 Cat. No.: B938074 Molecular Weight: 457.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=NC3=CC=CC=C3N2C(=C1)N4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)C#N
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• InChIKey: MCGKQICFDBIUDB-UHFFFAOYSA-N
• INCHI: 1S/C30H27N5/c1-22-20-28(35-27-15-9-8-14-26(27)32-30(35)25(22)21-31)33-16-18-34(19-17-33)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,20,29H,16-19H2,1H3
• Molecular Weight: 457.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Pyridinylpiperazines
          • Level6 5-piperazinylimidazo[1,2-a]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Pyridinylpiperazines
• Direct Parent: 5-piperazinylimidazo[1,2-a]pyridines
• Alternative Parents: Diphenylmethanes N-arylpiperazines Benzimidazoles Imidazo[1,2-a]pyridines Dialkylarylamines N-alkylpiperazines Methylpyridines Aminopyridines and derivatives Aralkylamines N-substituted imidazoles Heteroaromatic compounds Trialkylamines Nitriles Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-piperazinylimidazo[1,2-a]pyridine - Diphenylmethane - N-arylpiperazine - Imidazo[1,2-a]pyridine - Benzimidazole - Dialkylarylamine - Aminopyridine - Methylpyridine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Imidazole - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-piperazinylimidazo[1,2-a]pyridines. These are aromatic heteropolycyclic compounds containing a piperidine ring that is N-linked to the 5-position of an imidazo[1,2-a]pyridine ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 457.600 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 457.227 Da
• Monoisotopic Mass: 457.227 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 723.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1