About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate (PubChem CID 140756172) has the molecular formula C31H29N3O5
and a molecular weight of 523.59 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate.
Molecular Properties
| Compound Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate |
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| PubChem CID | 140756172 |
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| Molecular Formula | C31H29N3O5 |
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| Molecular Weight | 523.59 g/mol |
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| Exact Mass | 523.21 |
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| IUPAC Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate |
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| SMILES | O=Cc1ccc2oc(=O)n(C/C=C/c3ccc(-c4ccccc4)c(NC(=O)O[C@H]4CN5CCC4CC5)c3)c2c1 |
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| InChI | InChI=1S/C31H29N3O5/c35-20-22-9-11-28-27(18-22)34(31(37)39-28)14-4-5-21-8-10-25(23-6-2-1-3-7-23)26(17-21)32-30(36)38-29-19-33-15-12-24(29)13-16-33/h1-11,17-18,20,24,29H,12-16,19H2,(H,32,36)/b5-4+/t29-/m0/s1 |
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| InChIKey | QGRIJKJONHKPLG-FOYDTYKNSA-N |
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| XLogP | 5.43 |
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| TPSA | 93.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.59 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate (CID 140756172) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate is O=Cc1ccc2oc(=O)n(C/C=C/c3ccc(-c4ccccc4)c(NC(=O)O[C@H]4CN5CCC4CC5)c3)c2c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate?
The InChIKey is QGRIJKJONHKPLG-FOYDTYKNSA-N. The full InChI is InChI=1S/C31H29N3O5/c35-20-22-9-11-28-27(18-22)34(31(37)39-28)14-4-5-21-8-10-25(23-6-2-1-3-7-23)26(17-21)32-30(36)38-29-19-33-15-12-24(29)13-16-33/h1-11,17-18,20,24,29H,12-16,19H2,(H,32,36)/b5-4+/t29-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate has a molecular weight of 523.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-3-(5-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 140756172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).