Lidanserin - ≥98% , CAS No.73725-85-6

CAS: 73725-85-6 Cat. No.: L694241 PubChem CID: 68919

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C2CC(=O)NC2)OCCCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
• IUPAC Name: 4-[3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-4-methoxyphenyl]pyrrolidin-2-one
• InChIKey: JDYWZVJXSMADHP-UHFFFAOYSA-N
• INCHI: 1S/C26H31FN2O4/c1-32-23-8-5-20(21-16-25(30)28-17-21)15-24(23)33-14-2-11-29-12-9-19(10-13-29)26(31)18-3-6-22(27)7-4-18/h3-8,15,19,21H,2,9-14,16-17H2,1H3,(H,28,30)
• Isómeros SMILES: COC1=C(C=C(C=C1)C2CC(=O)NC2)OCCCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
• CAS alternativo: 132683-37-5,73725-85-6
• PubChem CID: 68919
• Términos de entrada MeSH: 4-(3-(3-(4-(4-fluorobenzoyl)-1-piperidinyl)propoxy)-4-methoxyphenyl)-2-pyrrolidone;ZK 33.839;ZK 33839;ZK-33839

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpyrrolidines Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Gamma-amino ketones Piperidines Pyrrolidine-2-ones Pyrroles Amino acids and derivatives Lactams Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - 3-phenylpyrrolidine - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenoxy compound - Fluorobenzene - Alkyl aryl ether - Halobenzene - Gamma-aminoketone - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Piperidine - Pyrrolidone - 2-pyrrolidone - Pyrrole - Pyrrolidine - Carboxamide group - Amino acid or derivatives - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organopnictogen compound - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 454.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 454.227 Da
• Monoisotopic Mass: 454.227 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 646.000
• 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