About [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 58348390) has the molecular formula C26H35N2O4S+
and a molecular weight of 471.64 g/mol. Its IUPAC name is [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
Molecular Properties
| Compound Name | [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate |
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| PubChem CID | 58348390 |
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| Molecular Formula | C26H35N2O4S+ |
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| Molecular Weight | 471.64 g/mol |
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| Exact Mass | 471.23 |
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| IUPAC Name | [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate |
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| SMILES | Cc1cc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4cccs4)CCCCCC2)C3)on1 |
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| InChI | InChI=1S/C26H35N2O4S/c1-19-15-22(32-27-19)16-21(29)17-28-12-8-20(9-13-28)23(18-28)31-25(30)26(24-7-6-14-33-24)10-4-2-3-5-11-26/h6-7,14-15,20,23H,2-5,8-13,16-18H2,1H3/q+1/t20?,23-,28?/m0/s1 |
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| InChIKey | KLWVKSNMYSMRTD-CBTZJSNWSA-N |
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| XLogP | 4.60 |
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| TPSA | 69.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 471.64 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 58348390) is [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is Cc1cc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4cccs4)CCCCCC2)C3)on1.
What is the InChIKey of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The InChIKey is KLWVKSNMYSMRTD-CBTZJSNWSA-N. The full InChI is InChI=1S/C26H35N2O4S/c1-19-15-22(32-27-19)16-21(29)17-28-12-8-20(9-13-28)23(18-28)31-25(30)26(24-7-6-14-33-24)10-4-2-3-5-11-26/h6-7,14-15,20,23H,2-5,8-13,16-18H2,1H3/q+1/t20?,23-,28?/m0/s1.
What are the key properties of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 58348390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).