4-(furan-2-carbonyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(pyridin-3-yl)-1H-pyrrol-2(5H)-one , CAS No.381176-87-0

CAS: 381176-87-0 Cat. No.: F949225 Molecular Weight: 383.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCN2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CN=CC=C4
• IUPAC Name: 3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
• InChIKey: KRNVLVTUFJNOMQ-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O5/c24-18(15-4-2-10-28-15)16-17(14-3-1-5-21-13-14)23(20(26)19(16)25)7-6-22-8-11-27-12-9-22/h1-5,10,13,17,25H,6-9,11-12H2
• Molecular Weight: 383.400

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 Morpholines Vinylogous acids Tertiary carboxylic acid amides Furans Heteroaromatic compounds Trialkylamines Amino acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Enols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrroline carboxylic acid or derivatives - Aryl ketone - Morpholine - Oxazinane - Pyridine - Furan - Tertiary carboxylic acid amide - Vinylogous acid - Heteroaromatic compound - Carboxamide group - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Ketone - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Enol - Ether - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - 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: 383.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 383.148 Da
• Monoisotopic Mass: 383.148 Da
• Topological Polar Surface Area: 96.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 631.000
• 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