11-(4-Methylanilino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile , CAS No.251983-44-5

CAS: 251983-44-5 Cat. No.: M976953 Molecular Weight: 352.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC2=C3CCCCC3=C(C4=NC5=CC=CC=C5N24)C#N
• IUPAC Name: 11-(4-methylanilino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
• InChIKey: JHERFNLEIUWPFX-UHFFFAOYSA-N
• INCHI: 1S/C23H20N4/c1-15-10-12-16(13-11-15)25-22-18-7-3-2-6-17(18)19(14-24)23-26-20-8-4-5-9-21(20)27(22)23/h4-5,8-13,25H,2-3,6-7H2,1H3
• Molecular Weight: 352.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Imidazo[1,2-a]pyridines Aniline and substituted anilines Toluenes Aminopyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Imidazo[1,2-a]pyridine - Aniline or substituted anilines - Aminopyridine - Toluene - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Secondary amine - Nitrile - Carbonitrile - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 352.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 352.169 Da
• Monoisotopic Mass: 352.169 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 574.000
• 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