GPR41 agonist-1 - ≥98% , CAS No.506417-09-0

CAS: 506417-09-0 Cat. No.: G977776 Molecular Weight: 417.500

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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.

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1NC(=O)C2=C(NC3=C(C2C4=CC(=CC=C4)[N+](=O)[O-])C(=O)CCC3)C
• IUPAC Name: 2-methyl-N-(2-methylphenyl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• InChIKey: UWQXWOJVNASZLI-UHFFFAOYSA-N
• INCHI: 1S/C24H23N3O4/c1-14-7-3-4-10-18(14)26-24(29)21-15(2)25-19-11-6-12-20(28)23(19)22(21)16-8-5-9-17(13-16)27(30)31/h3-5,7-10,13,22,25H,6,11-12H2,1-2H3,(H,26,29)
• Molecular Weight: 417.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline-3-carboxamides Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds Cyclohexenones Dihydropyridines Toluenes Vinylogous amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Enamines Azacyclic compounds Dialkylamines Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-3-carboxamide - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Dihydropyridine - Cyclohexenone - Toluene - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Secondary aliphatic amine - Organic oxoazanium - Enamine - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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: 417.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 417.169 Da
• Monoisotopic Mass: 417.169 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 825.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1