N-methyl scopolamine

Ligand id: 316

Name: N-methyl scopolamine

Abbreviated name: NMS

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 59.06
Molecular weight 318.17
XLogP 2.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1953))
IUPAC Name
(1R,2R,4S,5S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium
Synonyms
methylscopolamine | methylscopolamine bromide | N-methylscopolamine | Pamine®
Database Links
CAS Registry No. 13265-10-6 (source: Scifinder)
DrugBank Ligand DB00462
PubChem CID 71183
Search Google for chemical match using the InChIKey LZCOQTDXKCNBEE-XJMZPCNVSA-N
Search Google for chemicals with the same backbone LZCOQTDXKCNBEE
Search UniChem for chemical match using the InChIKey LZCOQTDXKCNBEE-XJMZPCNVSA-N
Search UniChem for chemicals with the same backbone LZCOQTDXKCNBEE
Wikipedia Methylscopolamine
Comments
The approved drug methylscopolamine bromide consists of N-methyl scopolamine and bromide ions. There is some ambiguity in the literature and in other databases surrounding the exact stereochemistry of N-methyl scopolamine. Alternative representations include CHEMBL3140030 and CHEMBL376897.