Lecozotan , CAS No.L669070

CAS: L669070 Cat. No.: L669070 Fórmula: C₂₈H₂₉N₅O₃ Peso molecular: 483.6

Synonyms

Lecozotan | Lecozotan [INN] | UNII-48854OTZ5E | 48854OTZ5E | 4-Cyano-N-(2R-(4-(2,3-dihydrobenzo(1,4)-dioxin-5-yl)-piperazin-1-yl)-propyl)-N-pyridin-2-yl-benzamide hydrochloride | DTXSID30870354 | NRPQELCNMADTOZ-OAQYLSRUSA-N | BDBM50166903 | DB12540 | 4-cy

Storage

Room temperature

Specifications

Sinónimos

Lecozotan | Lecozotan [INN] | UNII-48854OTZ5E | 48854OTZ5E | 4-Cyano-N-(2R-(4-(2,3-dihydrobenzo(1,4)-dioxin-5-yl)-piperazin-1-yl)-propyl)-N-pyridin-2-yl-benzamide hydrochloride | DTXSID30870354 | NRPQELCNMADTOZ-OAQYLSRUSA-N | BDBM50166903 | DB12540 | 4-cy

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

3.7

Nombres e identificadores

Sonrisas canónicas

CC(CN(C1=CC=CC=N1)C(=O)C2=CC=C(C=C2)C#N)N3CCN(CC3)C4=C5C(=CC=C4)OCCO5

IUPAC Name

4-cyano-N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

InChIKey

NRPQELCNMADTOZ-OAQYLSRUSA-N

INCHI

1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1

Isómeros SMILES

C[C@H](CN(C1=CC=CC=N1)C(=O)C2=CC=C(C=C2)C#N)N3CCN(CC3)C4=C5C(=CC=C4)OCCO5

Peso molecular

483.6

Reaxy-Rn

10215344

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10215344&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzo-1,4-dioxanes Benzamides Benzonitriles Benzoyl derivatives Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Pyridines and derivatives Para dioxins Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Nitriles Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzo-1,4-dioxane - Benzodioxane - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - Para-dioxin - Pyridine - Imidolactam - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Carboxamide group - Azacycle - Oxacycle - Nitrile - Carboxylic acid derivative - Ether - Carbonitrile - Hydrocarbon derivative - Organic oxide - Cyanide - Organonitrogen compound - Organic oxygen compound - Amine - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Objetivos asociados (humanos)

HTR1A Tclin 5-hydroxytryptamine receptor 1A (3 Activities)

Discover Target: HTR1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 483.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 483.227 Da
• Monoisotopic Mass: 483.227 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 770.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is L669070, the molecular formula is C28H29N5O3, and the molecular weight is 483.6 g/mol. InChIKey NRPQELCNMADTOZ-OAQYLSRUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.