Velusetrag hydrochloride - ≥98% , CAS No.866933-51-9

CAS: 866933-51-9 Cat. No.: V952299 PubChem CID: 11842632

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=O)(=O)C)O.Cl
• IUPAC Name: N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide;hydrochloride
• InChIKey: BLIKSWRONBYRDD-BCDHGJHMSA-N
• INCHI: 1S/C25H36N4O5S.ClH/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34;/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31);1H/t18?,19-,20+,21-;/m0./s1
• Isomeric SMILES: CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O.Cl
• Alternate CAS: 866933-51-9
• PubChem CID: 11842632

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 Tropane alkaloids Pyridinecarboxylic acids and derivatives Pyridinones Benzenoids N-alkylpyrrolidines Organic sulfonamides Organosulfonamides Piperidines Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Amino acids and derivatives Lactams Trialkylamines 1,2-aminoalcohols Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Tropane alkaloid - Pyridinone - Piperidine - Pyridine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Vinylogous amide - Sulfonyl - Aminosulfonyl compound - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Lactam - 1,2-aminoalcohol - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Hydrochloride - Organic nitrogen compound - Amine - 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: 541.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 540.217 Da
• Monoisotopic Mass: 540.217 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 932.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

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