4-hydroxy-1-methyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-quinolinecarboxamide , CAS No.370873-77-1

CAS: 370873-77-1 Cat. No.: H935523 Molecular Weight: 302.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3CCCO3)O
• IUPAC Name: 4-hydroxy-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• InChIKey: MWZQTTVAXBDOEL-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O4/c1-18-12-7-3-2-6-11(12)14(19)13(16(18)21)15(20)17-9-10-5-4-8-22-10/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,17,20)
• Molecular Weight: 302.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Pyridinones Hydroxypyridines Benzenoids Vinylogous amides Vinylogous acids Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Pyridinone - Hydroxypyridine - Pyridine - Benzenoid - Heteroaromatic compound - Oxolane - Vinylogous acid - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Ether - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Azacycle - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 302.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 302.127 Da
• Monoisotopic Mass: 302.127 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 502.000
• 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