4-(4-benzylpiperazin-1-yl)-1-ethyl-3-nitroquinolin-2(1H)-one , CAS No.385386-92-5

CAS: 385386-92-5 Cat. No.: B938350 Molecular Weight: 392.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4
• IUPAC Name: 4-(4-benzylpiperazin-1-yl)-1-ethyl-3-nitroquinolin-2-one
• InChIKey: IMUKJUOAEHQBBF-UHFFFAOYSA-N
• INCHI: 1S/C22H24N4O3/c1-2-25-19-11-7-6-10-18(19)20(21(22(25)27)26(28)29)24-14-12-23(13-15-24)16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
• Molecular Weight: 392.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Nitroquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: Pyridinylpiperazines N-arylpiperazines 4-aminoquinolines Hydroquinolones Hydroquinolines Benzylamines Dialkylarylamines Nitroaromatic compounds Phenylmethylamines Aralkylamines N-alkylpiperazines Pyridinones Aminopyridines and derivatives Heteroaromatic compounds Vinylogous amides Lactams Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Pyridinylpiperazine - N-arylpiperazine - Aminoquinoline - 4-aminoquinoline - Dihydroquinolone - Dihydroquinoline - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Benzylamine - Phenylmethylamine - Dialkylarylamine - Aminopyridine - Pyridinone - N-alkylpiperazine - Aralkylamine - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Piperazine - Pyridine - Heteroaromatic compound - Vinylogous amide - Organic nitro compound - Lactam - C-nitro compound - Tertiary aliphatic amine - Tertiary amine - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
• 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: 392.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 392.185 Da
• Monoisotopic Mass: 392.185 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 645.000
• 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