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RTI-336 , CAS No.204069-50-1
Basic Description
Synonyms
8-azabicyclo(3.2.1)octane, 3-(4-chlorophenyl)-8-methyl-2-(3-(4-methylphenyl)-5-isoxazolyl)-, hydrochloride (1:1), (1R,2S,3S,5S)- | CS-0027230 | 8-AZABICYCLO(3.2.1)OCTANE, 3-(4-CHLOROPHENYL)-8-METHYL-2-(3-(4-METHYLPHENYL)-5-ISOXAZOLYL)-, MONOHYDROCHLORIDE,
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Tropane alkaloids
Subclass
Phenyltropanes
Intermediate Tree Nodes
Not available
Direct Parent
Phenyltropanes
Alternative Parents
Phenylpiperidines Toluenes Chlorobenzenes Aralkylamines N-alkylpyrrolidines Aryl chlorides Isoxazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenyltropane - Phenylpiperidine - Chlorobenzene - Halobenzene - Toluene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Heteroaromatic compound - Azole - Isoxazole - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrochloride - Organohalogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenyltropanes. These are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound.
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.
Names and Identifiers
IUPAC Name
5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride
INCHI
InChI=1S/C24H25ClN2O.ClH/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2;/h3-10,14,19-20,22,24H,11-13H2,1-2H3;1H/t19-,20+,22+,24-;/m0./s1
InChIKey
IZMZEMAKFSYLMD-SXBQIKTFSA-N
Smiles
CC1=CC=C(C=C1)C2=NOC(=C2)C3C4CCC(N4C)CC3C5=CC=C(C=C5)Cl.Cl
Isomeric SMILES
CC1=CC=C(C=C1)C2=NOC(=C2)[C@@H]3[C@H]4CC[C@H](N4C)C[C@@H]3C5=CC=C(C=C5)Cl.Cl
PubChem CID
11524766
Molecular Weight
429.38
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
429.400 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
428.142 Da
Monoisotopic Mass
428.142 Da
Topological Polar Surface Area
29.300 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
529.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
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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