[3H]N-methyl scopolamine   Click here for help

GtoPdb Ligand ID: 317

Synonyms: [3H]N-methylscopolamine | [3H]NMS
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 59.06
Molecular weight 318.17
XLogP 0.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2(C)C)O3
Isomeric SMILES OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3
InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1
InChI Key LZCOQTDXKCNBEE-XJMZPCNVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(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 Click here for help
[3H]N-methylscopolamine | [3H]NMS
Database Links Click here for help
GtoPdb PubChem SID 135651190
PubChem CID 71183
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