Sunepitron , CAS No.131831-03-3

CAS: 131831-03-3 Cat. No.: S668123 분자식: C₁₇H₂₃N₅O₂ 분자량: 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

사양

동의어

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)-

보관 조건

Room temperature

제품 특성

ALogP

0.2

이름과 식별자

정식 스마일

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

이성체 SMILES

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

PubChem CID

183092

분자량

329.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 분자량: 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