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Sunepitron , CAS No.131831-03-3
Basic Description
Synonyms
sunepitron | Sunepitron [INN] | Cp 93393 | CP-93393 | CP-93,393 | 2GT50C8U60 | 2,5-Pyrrolidinedione, 1-(((7S,9aS)-octahydro-2-(2-pyrimidinyl)-2H-pyrido(1,2-a)pyrazin-7-yl)methyl)- | UNII-2GT50C8U60 | DTXSID801336204 | YFA40865 | BDBM50187390
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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
Description
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.
Associated Targets(Human)
Names and Identifiers
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
INCHI
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
InChIKey
UXWBIYCPUVWKHP-KBPBESRZSA-N
Smiles
C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4
Isomeric SMILES
C1C[C@H]2CN(CCN2C[C@H]1CN3C(=O)CCC3=O)C4=NC=CC=N4
PubChem CID
183092
Molecular Weight
329.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
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
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