Vatinoxan , CAS No.114914-42-0

CAS: 114914-42-0 Cat. No.: V1341438 Summenformel: C₂₀H₂₆N₄O₄S Molekulargewicht: 418.51 PubChem CID: 163952

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Aktionsart

ANTAGONIST

Namen und Kennungen

Kanonisches Lächeln

CS(=O)(=O)NCCN1C(=O)NCC12CCN3CCC4=C(C3C2)OC5=CC=CC=C45

IUPAC Name

N-[2-[(2R,12bS)-2'-oxospiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,5'-imidazolidine]-1'-yl]ethyl]methanesulfonamide

InChIKey

GTBKISRCRQUFNL-OXJNMPFZSA-N

INCHI

1S/C20H26N4O4S/c1-29(26,27)22-8-11-24-19(25)21-13-20(24)7-10-23-9-6-15-14-4-2-3-5-17(14)28-18(15)16(23)12-20/h2-5,16,22H,6-13H2,1H3,(H,21,25)/t16-,20+/m0/s1

Isomere SMILES

CS(=O)(=O)NCCN1C(=O)NC[C@]12CCN3CCC4=C([C@@H]3C2)OC5=CC=CC=C45

PubChem CID

163952

Molekulargewicht

418.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Benzofurans Aralkylamines Piperidines Organosulfonamides Organic sulfonamides Imidazolidinones Benzenoids Heteroaromatic compounds Furans Aminosulfonyl compounds Ureas Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Benzofuran - Aralkylamine - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Piperidine - Imidazolidinone - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazolidine - Furan - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 418.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 418.167 Da
• Monoisotopic Mass: 418.167 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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