1-(Piperidine-4-carbonyl)-1,2,3,4-tetrahydroquinoline hydrochloride , CAS No.1220018-25-6

CAS: 1220018-25-6 Cat. No.: P989426 Molecular Weight: 280.8 EC Number: 895-951-9 PubChem CID: 53445992

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=CC=CC=C2N(C1)C(=O)C3CCNCC3.Cl
• IUPAC Name: 3,4-dihydro-2H-quinolin-1-yl(piperidin-4-yl)methanone;hydrochloride
• InChIKey: NPAXSHSRAUZKBF-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O.ClH/c18-15(13-7-9-16-10-8-13)17-11-3-5-12-4-1-2-6-14(12)17;/h1-2,4,6,13,16H,3,5,7-11H2;1H
• Isomeric SMILES: C1CC2=CC=CC=C2N(C1)C(=O)C3CCNCC3.Cl
• PubChem CID: 53445992
• Molecular Weight: 280.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Piperidinecarboxamides Benzenoids Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Piperidinecarboxamide - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 280.790 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 280.134 Da
• Monoisotopic Mass: 280.134 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 299.000
• 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: 2

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