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2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-allyl-6,11-dimethyl- , CAS No.7619-35-4
Basic Description
Synonyms
N-Allylnormetazocine | Alazocine | 10-allyl-1,13-dimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol | 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-allyl-6,11-dimethyl- | (+)-N-Allylnormetazocine | SKF-10,047 | SKF 10047 | WIN 19631 |
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
6,7-benzomorphans
Subclass
2,6-dimethyl-3-benzazocines
Intermediate Tree Nodes
Not available
Direct Parent
2,6-dimethyl-3-benzazocines
Alternative Parents
4-hydroxy-6,7-benzomorphans Benzazocines Tetralins Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Piperidines Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2,6-dimethyl-3-benzazocine - 4-hydroxy-6,7-benzomorphan - Benzazocine - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Piperidine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions.
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)
Associated Targets(non-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
1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
INCHI
InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3
InChIKey
LGQCVMYAEFTEFN-UHFFFAOYSA-N
Smiles
CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O
Isomeric SMILES
CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O
Molecular Weight
257.37
Reaxy-Rn
1383795
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1383795&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
257.370 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
257.178 Da
Monoisotopic Mass
257.178 Da
Topological Polar Surface Area
23.500 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
355.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
3
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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