1-(3-chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-N-cyclopentyl-4-piperidinecarboxamide , CAS No.444151-91-1

CAS: 444151-91-1 Cat. No.: C957917 Molecular Weight: 386.88 PubChem CID: 4204885

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(C1)NC(=O)C2CCN(CC2)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl
• IUPAC Name: 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclopentylpiperidine-4-carboxamide
• InChIKey: MNVYDOLEKGRAHQ-UHFFFAOYSA-N
• INCHI: 1S/C21H23ClN2O3/c22-17-18(20(26)16-8-4-3-7-15(16)19(17)25)24-11-9-13(10-12-24)21(27)23-14-5-1-2-6-14/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,23,27)
• Isomeric SMILES: C1CCC(C1)NC(=O)C2CCN(CC2)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl
• PubChem CID: 4204885
• Molecular Weight: 386.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Piperidinecarboxamides Quinones Aryl ketones Vinylogous halides Vinylogous amides Alpha-chloroketones Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Vinyl chlorides Azacyclic compounds Chloroalkenes Enamines Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Piperidinecarboxamide - Quinone - Aryl ketone - Piperidine - Alpha-haloketone - Alpha-chloroketone - Vinylogous halide - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Ketone - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Organoheterocyclic compound - Haloalkene - Chloroalkene - Azacycle - Vinyl halide - Vinyl chloride - Enamine - Amine - Organochloride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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: 386.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 386.14 Da
• Monoisotopic Mass: 386.14 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 660.000
• 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