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6-Ethyl-1,2,3,4,5,6-hexahydro-3-[(1-hydroxycyclopropyl)methyl]-11,11-dimethyl-2,6-methano-3-benzazocin-8-ol , CAS No.83829-76-9
Basic Description
Synonyms
Bremazocine | (+/-)-Bremazocine | BREMAZOCINE(-) | DTXSID50868536 | BDBM50013388 | L000925 | Q4960506 | 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol | 2,6-Methano-3-benzazocin-8-ol,6-ethyl-
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
6,7-benzomorphans
Subclass
4-hydroxy-6,7-benzomorphans
Intermediate Tree Nodes
Not available
Direct Parent
4-hydroxy-6,7-benzomorphans
Alternative Parents
Benzazocines Tetralins Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Piperidines Tertiary alcohols Trialkylamines Cyclic alcohols and derivatives 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4-hydroxy-6,7-benzomorphan - Benzazocine - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Piperidine - Benzenoid - Tertiary alcohol - 1,2-aminoalcohol - Cyclopropanol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 4-hydroxy-6,7-benzomorphans. These are aromatic heteropolycyclic compounds containing a 6,7-benzomorphan skeleton, which is hydroxylated at the ring 4-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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
INCHI
InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
InChIKey
ZDXGFIXMPOUDFF-UHFFFAOYSA-N
Smiles
CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O
Isomeric SMILES
CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O
Molecular Weight
315.4
Reaxy-Rn
7098581
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7098581&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
315.400 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
315.22 Da
Monoisotopic Mass
315.22 Da
Topological Polar Surface Area
43.700 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
472.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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