Esmirtazapine maleate , Adrenergic receptor alpha-2 antagonist, CAS No.680993-85-5, Adrenergic receptor alpha-2 antagonist

CAS: 680993-85-5 Cat. No.: E671017 Molecular Weight: 381.4 EC Number: 685-522-2

Synonyms

Esmirtazapine maleate | CHEMBL2107339 | Mirtazapine maleate, (s)- | UNII-I2U18E6JKA | (+)-(14BS)-2-METHYL-1,2,3,4,10,14B-HEXAHYDROPYRAZINO(2,1-A)PYRIDO(2,3-C)(2)BENZAZEPINE (2Z)-BUTENEDIOATE | (+)-(14bS)-2-Methyl-1,2,3,4,10,14b-hexahydropyrazino(2,1-a)pyr

Storage

Room temperature

Specifications

Synonyms

Esmirtazapine maleate | CHEMBL2107339 | Mirtazapine maleate, (s)- | UNII-I2U18E6JKA | (+)-(14BS)-2-METHYL-1, 2, 3, 4, 10, 14B-HEXAHYDROPYRAZINO(2, 1-A)PYRIDO(2, 3-C)(2)BENZAZEPINE (2Z)-BUTENEDIOATE | (+)-(14bS)-2-Methyl-1, 2, 3, 4, 10, 14b-hexahydropyrazino(2, 1-a)pyr

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Adrenergic receptor alpha-2 antagonist

Names and Identifiers

• Canonical Smiles: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
• InChIKey: RPUBHMMISKEXSR-MLCLTIQSSA-N
• INCHI: 1S/C17H19N3.C4H4O4/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;5-3(6)1-2-4(7)8/h2-8,16H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1
• Isomeric SMILES: CN1CCN2[C@H](C1)C3=CC=CC=C3CC4=C2N=CC=C4.C(=C\C(=O)O)\C(=O)O
• Molecular Weight: 381.4
• Reaxy-Rn: 14468334
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14468334&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperazinoazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperazinoazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazinoazepines
• Alternative Parents: Benzazepines Dialkylarylamines Aralkylamines Azepines N-methylpiperazines Unsaturated fatty acids Pyridines and derivatives Benzenoids Dicarboxylic acids and derivatives Imidolactams Heteroaromatic compounds Trialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzazepine - Piperazino-azepine - Dialkylarylamine - Azepine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Pyridine - Unsaturated fatty acid - Benzenoid - Imidolactam - Fatty acyl - Fatty acid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazinoazepines. These are compounds containing a piperazinoazepine skeleton, which consists of an azepine ring fused to a piperazine.
• 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