About [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
[(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57396059) has the molecular formula C28H39N2O2S+
and a molecular weight of 467.70 g/mol. Its IUPAC name is [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate |
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| PubChem CID | 57396059 |
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| Molecular Formula | C28H39N2O2S+ |
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| Molecular Weight | 467.70 g/mol |
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| Exact Mass | 467.27 |
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| IUPAC Name | [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate |
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| SMILES | Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)s1 |
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| InChI | InChI=1S/C28H39N2O2S/c1-22-11-12-25(33-22)15-20-30-18-13-23(14-19-30)26(21-30)32-27(31)28(2,24-9-5-3-6-10-24)29-16-7-4-8-17-29/h3,5-6,9-12,23,26H,4,7-8,13-21H2,1-2H3/q+1/t23?,26-,28-,30?/m0/s1 |
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| InChIKey | DMTORAWXSSNLOO-TWWVWNITSA-N |
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| XLogP | 5.15 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.70 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57396059) is [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)s1.
What is the InChIKey of [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is DMTORAWXSSNLOO-TWWVWNITSA-N. The full InChI is InChI=1S/C28H39N2O2S/c1-22-11-12-25(33-22)15-20-30-18-13-23(14-19-30)26(21-30)32-27(31)28(2,24-9-5-3-6-10-24)29-16-7-4-8-17-29/h3,5-6,9-12,23,26H,4,7-8,13-21H2,1-2H3/q+1/t23?,26-,28-,30?/m0/s1.
What are the key properties of [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 467.70 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57396059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).