[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl](2S)-1-[3-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoyl]piperidine-2-carboxylate
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Basic information
- Standard SMILES
COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)[C@@H]2CCCCN2C(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)cc1OC- InChIKey
CFKFMXGDEJFCRB-FGECWFTNSA-N- Molecular formula
- C43H45Cl2FN4O8
- Average molar mass
- 835.7 g/mol
- Monoisotopic mass
- 834.259848
Names & identifiers
- Preferred name
- [(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl](2S)-1-[3-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoyl]piperidine-2-carboxylate
- IUPAC
- [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylate
Names & synonyms
SCHEMBL15755960CFKFMXGDEJFCRB-FGECWFTNSA-N[(1S)-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl](2S)-1-[3-[(2-fluoro-N-[(3R)-quinuclidin-3-yl]oxycarbonyl-anilino)methyl]benzoyl]piperidine-2-carboxylate
Database identifiers
- PubChem CID
- 76285017
Properties
Computed structural propertiesFilling in
- XLogP
- 6.8
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 14
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,370
Related reactions
1 records
Compound notes
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