4-Quinolone-3-Carboxamide CB2 Ligand , CAS No.1314230-69-7

CAS: 1314230-69-7 Cat. No.: Q986931 Molecular Weight: 422.600

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCCCCN1C=C(C(=O)C2=C1C(=CC=C2)OC)C(=O)NC34CC5CC(C3)CC(C5)C4
• IUPAC Name: N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide
• InChIKey: YGNQQLUXHGNAEG-UHFFFAOYSA-N
• INCHI: 1S/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)
• Molecular Weight: 422.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 422.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 422.257 Da
• Monoisotopic Mass: 422.257 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 704.000
• 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