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5，6，7，8-Tetrahydro-4-methoxy-6-methyl-1，3-dioxolo[4，5-g]isoquinolin-5-ol , CAS No.82-54-2
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Tetrahydroisoquinolines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Tetrahydroisoquinolines
Alternative Parents
Benzodioxoles Anisoles Alkyl aryl ethers Oxacyclic compounds Azacyclic compounds Alkanolamines Acetals Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Tetrahydroisoquinoline - Benzodioxole - Anisole - Alkyl aryl ether - Benzenoid - Acetal - Alkanolamine - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
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.
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
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol
INCHI
InChI=1S/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3
InChIKey
PAPMYQLKLNRZIR-UHFFFAOYSA-N
Smiles
CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3
Isomeric SMILES
CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3
Alternate CAS
82-54-2,59760-32-6
PubChem CID
6715
NSC Number
121978
MeSH Entry Terms
cotarnine
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
237.250 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
237.1 Da
Monoisotopic Mass
237.1 Da
Topological Polar Surface Area
51.200 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
288.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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