Sunepitron , CAS No.131831-03-3

CAS: 131831-03-3 Cat. No.: S668123 分子式: C₁₇H₂₃N₅O₂ 分子量: 329.4 PubChem CID: 183092

Synonyms

sunepitron|Sunepitron [INN]|Cp 93393|CP-93393|CP-93,393|2,5-Pyrrolidinedione, 1-(((7S,9aS)-octahydro-2-(2-pyrimidinyl)-2H-pyrido(1,2-a)pyrazin-7-yl)methyl)-

Storage

Room temperature

仕様

同義語

sunepitron | Sunepitron [INN] | Cp 93393 | CP-93393 | CP-93,393 | 2,5-Pyrrolidinedione, 1-(((7S,9aS)-octahydro-2-(2-pyrimidinyl)-2H-pyrido(1,2-a)pyrazin-7-yl)methyl)-

保管条件

Room temperature

製品の性質

ALogP

0.2

名前と識別子

カノニカル・スマイル

C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4

IUPAC Name

1-[[(7S,9aS)-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrrolidine-2,5-dione

InChIKey

UXWBIYCPUVWKHP-KBPBESRZSA-N

INCHI

1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2/t13-,14-/m0/s1

異性体SMILES

C1C[C@H]2CN(CCN2C[C@H]1CN3C(=O)CCC3=O)C4=NC=CC=N4

PubChem CID

183092

分子量

329.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Piperazinopiperidines Dialkylarylamines Aminopyrimidines and derivatives N-alkylpiperazines N-substituted carboxylic acid imides N-alkylpyrrolidines Pyrrolidine-2-ones Piperidines Heteroaromatic compounds Dicarboximides Amino acids and derivatives Lactams Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Piperazino-1,2-a-piperidine - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Carboxylic acid imide, n-substituted - Piperidine - Pyrimidine - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Heteroaromatic compound - Lactam - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

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

Discover Target: HTR1A

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

化学的性質と物理的性質

• 分子量: 329.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 329.185 Da
• Monoisotopic Mass: 329.185 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 477.000
• 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