ricasetron - Moligand™ , Antagonist of 5-HT 3A, CAS No.117086-68-7, Antagonist of 5-HT 3A

CAS: 117086-68-7 Cat. No.: R613186

GRADE & PURITY Moligand™

Synonyms

3,3-Dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2H-indole-1-carboxamide | Q7322878 | Brl 46470 | BRL46470;BRL-46470;BRL 46470 | 3,3-Dimethyl-N-1alphaH,5alphaH-tropan-3alpha-yl-1-indolinecarboxamide | 3,3-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3

Storage

Room temperature

Specifications

Synonyme

3,3-Dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2H-indole-1-carboxamide | Q7322878 | Brl 46470 | BRL46470;BRL-46470;BRL 46470 | 3,3-Dimethyl-N-1alphaH,5alphaH-tropan-3alpha-yl-1-indolinecarboxamide | 3,3-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of 5-HT 3A

Namen und Kennungen

• Kanonisches Lächeln: CC1(CN(C2=CC=CC=C21)C(=O)NC3CC4CCC(C3)N4C)C
• IUPAC Name: 3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide
• InChIKey: ILXWRFDRNAKTDD-GOOCMWNKSA-N
• INCHI: 1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13?,14-,15+
• Isomere SMILES: CC1(CN(C2=CC=CC=C21)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C
• Alternative CAS-Nummer: 117086-68-7
• MeSH-Eintrag: BRL 46470;BRL 46470A;BRL-46470;BRL-46470A;endo-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-2,3-dihydro-3,3-dimethylindole-1-carboxamide
• Reaxy-Rn: 24866395
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24866395&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Tropane alkaloids Piperidines N-alkylpyrrolidines Benzenoids Ureas Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Tropane alkaloid - Piperidine - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

Zugehörige Ziele (menschlich)

HTR3A Tclin 5-hydroxytryptamine receptor 3A (1 Activities)

Discover Target: HTR3A

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 313.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 313.215 Da
• Monoisotopic Mass: 313.215 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 463.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 117086-68-7. InChIKey ILXWRFDRNAKTDD-GOOCMWNKSA-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.