WAY-311581 - 10mM in DMSO , CAS No.332125-86-7

CAS: 332125-86-7 Cat. No.: W423408 Formula: C₂₃H₂₅N₃O₄ Peso molecolare: 407.46 PubChem CID: 2877456

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

SIRT3 inhibitor

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

2.229

Legame rotabile

5

Nomi e identificatori

Pubchem Sid

528767846

Sorrisi canonici

CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

IUPAC Name

3-(4-benzoylpiperazin-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

InChIKey

GSXALWSCKXOAHS-UHFFFAOYSA-N

INCHI

1S/C23H25N3O4/c1-2-30-19-10-8-18(9-11-19)26-21(27)16-20(23(26)29)24-12-14-25(15-13-24)22(28)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3

Isomeri SMILES

CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

PubChem CID

2877456

Peso molecolare

407.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Alpha amino acids and derivatives Benzamides Benzoyl derivatives Phenol ethers Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers N-substituted carboxylic acid imides Pyrrolidine-2-ones Dicarboximides Tertiary carboxylic acid amides Pyrroles Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Benzenoid - Piperazine - Pyrrolidone - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 407.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 407.185 Da
• Monoisotopic Mass: 407.185 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 632.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1