Indisetron , CAS No.141549-75-9

CAS: 141549-75-9 Cat. No.: I340621 Fórmula: C₁₇H₂₃N₅O Peso molecular: 313.4

Synonyms

UNII-89RBZ66NVC | Indisetron [INN] | 89RBZ66NVC | INDISETRON [WHO-DD] | N-(3,9-Dimethyl-endo-3,9-diazabicyclo(3.3.1)non-7-yl)-1H-indazole-3-carboxamide. | CHEBI:135344 | N-(3,9-Dimethyl-endo-3,9-diazabicyclo(3.3.1)non-7-yl)-1H-indazole-3-carboxamide | N-[

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

UNII-89RBZ66NVC | Indisetron [INN] | 89RBZ66NVC | INDISETRON [WHO-DD] | N-(3,9-Dimethyl-endo-3,9-diazabicyclo(3.3.1)non-7-yl)-1H-indazole-3-carboxamide. | CHEBI:135344 | N-(3,9-Dimethyl-endo-3,9-diazabicyclo(3.3.1)non-7-yl)-1H-indazole-3-carboxamide | N-[

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

ANTAGONIST

Nomes e identificadores

• Sorrisos canónicos: CN1CC2CC(CC(C1)N2C)NC(=O)C3=NNC4=CC=CC=C43
• IUPAC Name: N-[(1R,5S)-3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-1H-indazole-3-carboxamide
• InChIKey: MHNNVDILNTUWNS-YHWZYXNKSA-N
• INCHI: 1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)/t11?,12-,13+
• SMILES isoméricas: CN1C[C@H]2CC(C[C@@H](C1)N2C)NC(=O)C3=NNC4=CC=CC=C43
• Peso molecular: 313.4
• Reaxy-Rn: 14683343
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14683343&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazole-3-carboxamides
• Alternative Parents: Pyrazole-5-carboxamides 2-heteroaryl carboxamides N-methylpiperazines Piperidines Benzenoids Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole-3-carboxamide - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Piperidine - Piperazine - 1,4-diazinane - Heteroaromatic compound - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide 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

Propriedades químicas e físicas

• Peso molecular: 313.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 313.19 Da
• Monoisotopic Mass: 313.19 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 442.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 141549-75-9, the molecular formula is C17H23N5O, and the molecular weight is 313.4 g/mol. InChIKey MHNNVDILNTUWNS-YHWZYXNKSA-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.