1-(2-(diethylamino)ethyl)-4-(furan-2-carbonyl)-3-hydroxy-5-(pyridin-2-yl)-1H-pyrrol-2(5H)-one , CAS No.618877-77-3

CAS: 618877-77-3 Cat. No.: D933425 Molecular Weight: 369.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)C2=CC=CO2)C3=CC=CC=N3
• IUPAC Name: 1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
• InChIKey: IJXNAKPSZKRICO-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O4/c1-3-22(4-2)11-12-23-17(14-8-5-6-10-21-14)16(19(25)20(23)26)18(24)15-9-7-13-27-15/h5-10,13,17,25H,3-4,11-12H2,1-2H3
• Molecular Weight: 369.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Pyrroline carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Pyrroline carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroline carboxylic acids and derivatives
• Alternative Parents: Aryl ketones Pyridines and derivatives Vinylogous acids Tertiary carboxylic acid amides Heteroaromatic compounds Furans Trialkylamines Lactams Amino acids and derivatives Oxacyclic compounds Enols Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrroline carboxylic acid or derivatives - Aryl ketone - Pyridine - Furan - Heteroaromatic compound - Vinylogous acid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Ketone - Lactam - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Enol - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrroline carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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: 369.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 369.169 Da
• Monoisotopic Mass: 369.169 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 588.000
• 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