About [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
[1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 87242824) has the molecular formula C26H34BrN3O4
and a molecular weight of 532.48 g/mol. Its IUPAC name is [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
Molecular Properties
| Compound Name | [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
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| PubChem CID | 87242824 |
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| Molecular Formula | C26H34BrN3O4 |
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| Molecular Weight | 532.48 g/mol |
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| Exact Mass | 531.17 |
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| IUPAC Name | [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide |
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| SMILES | O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ncco1.[Br-] |
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| InChI | InChI=1S/C26H33N3O4.BrH/c30-23(28-25-27-14-17-32-25)19-29-15-10-20(11-16-29)22(18-29)33-24(31)26(12-6-1-2-7-13-26)21-8-4-3-5-9-21;/h3-5,8-9,14,17,20,22H,1-2,6-7,10-13,15-16,18-19H2;1H |
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| InChIKey | VYCCPGFRLCUBRS-UHFFFAOYSA-N |
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| XLogP | 1.06 |
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| TPSA | 81.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.48 |
| LogP ≤ 5 | 1.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The IUPAC name of [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 87242824) is [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
What is the SMILES notation for [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The canonical SMILES for [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ncco1.[Br-].
What is the InChIKey of [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The InChIKey is VYCCPGFRLCUBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4.BrH/c30-23(28-25-27-14-17-32-25)19-29-15-10-20(11-16-29)22(18-29)33-24(31)26(12-6-1-2-7-13-26)21-8-4-3-5-9-21;/h3-5,8-9,14,17,20,22H,1-2,6-7,10-13,15-16,18-19H2;1H.
What are the key properties of [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
[1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 532.48 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 87242824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).