Sep-174559 , CAS No.151776-26-0

CAS: 151776-26-0 Cat. No.: A1012169 PubChem CID: 9864389

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
• IUPAC Name: [(7S)-6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate
• InChIKey: CGSFZSTXVVJLIX-HNNXBMFYSA-N
• INCHI: 1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2/t15-/m0/s1
• Isomeric SMILES: C1CN(CCN1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
• Alternate CAS: 151776-26-0
• PubChem CID: 9864389

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrazines
      • Subclass Cyclopyrrolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrazines
• Subclass: Cyclopyrrolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopyrrolones
• Alternative Parents: Piperazine carboxylic acids 2-heteroaryl carboxamides Aryl chlorides Imidolactams Pyridines and derivatives Pyrazines Tertiary carboxylic acid amides Heteroaromatic compounds Carbamate esters Lactams Dialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclopyrrolone - Piperazine-1-carboxylic acid - 2-heteroaryl carboxamide - Aryl chloride - Aryl halide - Imidolactam - 1,4-diazinane - Pyridine - Pyrazine - Piperazine - Heteroaromatic compound - Carbamic acid ester - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Secondary aliphatic amine - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclopyrrolones. These are compounds belonging to a family of pyridin-2-ylpyrrole based chemicals. The pyrrole is usually fused to a benzene, pyrimidine, or dithiin.
• 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

Chemical and Physical Properties

• Molecular Weight: 374.780 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 374.089 Da
• Monoisotopic Mass: 374.089 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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