Ethyl 5-cyano-6-[4-(4-methoxyphenyl)piperazino]-2-oxo-1,2-dihydro-3-pyridinecarboxylate , CAS No.338396-66-0

CAS: 338396-66-0 Cat. No.: E988485 Molecular Weight: 382.42 PubChem CID: 3776565

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C(NC1=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C#N
• IUPAC Name: ethyl 5-cyano-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-1H-pyridine-3-carboxylate
• InChIKey: CLELQUUCWLPTPN-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O4/c1-3-28-20(26)17-12-14(13-21)18(22-19(17)25)24-10-8-23(9-11-24)15-4-6-16(27-2)7-5-15/h4-7,12H,3,8-11H2,1-2H3,(H,22,25)
• Isomeric SMILES: CCOC(=O)C1=CC(=C(NC1=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C#N
• PubChem CID: 3776565
• Molecular Weight: 382.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Phenylpiperazines N-arylpiperazines Dihydropyridinecarboxylic acids and derivatives Methoxyanilines Pyridinecarboxylic acids Aminophenyl ethers Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds 3-pyridinecarbonitriles Pyridinones Aminopyridines and derivatives Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid esters Amino acids and derivatives Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - Pyridinylpiperazine - N-arylpiperazine - Dihydropyridinecarboxylic acid derivative - Aminophenyl ether - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 3-pyridinecarbonitrile - Methoxybenzene - Aminopyridine - Pyridinone - Alkyl aryl ether - Dihydropyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Ether - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organooxygen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 382.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 382.164 Da
• Monoisotopic Mass: 382.164 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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