About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 118981430) has the molecular formula C31H36N4O3
and a molecular weight of 512.65 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate |
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| PubChem CID | 118981430 |
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| Molecular Formula | C31H36N4O3 |
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| Molecular Weight | 512.65 g/mol |
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| Exact Mass | 512.28 |
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| IUPAC Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate |
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| SMILES | O=Cc1ccc2c(c1)nnn2CC/C=C/c1cccc(C2(C(=O)O[C@H]3CN4CCC3CC4)CCCCC2)c1 |
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| InChI | InChI=1S/C31H36N4O3/c36-22-24-10-11-28-27(20-24)32-33-35(28)16-5-2-7-23-8-6-9-26(19-23)31(14-3-1-4-15-31)30(37)38-29-21-34-17-12-25(29)13-18-34/h2,6-11,19-20,22,25,29H,1,3-5,12-18,21H2/b7-2+/t29-/m0/s1 |
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| InChIKey | CHESGILCZLJRKD-MAMNGEGJSA-N |
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| XLogP | 5.19 |
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| TPSA | 77.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.65 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate (CID 118981430) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate is O=Cc1ccc2c(c1)nnn2CC/C=C/c1cccc(C2(C(=O)O[C@H]3CN4CCC3CC4)CCCCC2)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is CHESGILCZLJRKD-MAMNGEGJSA-N. The full InChI is InChI=1S/C31H36N4O3/c36-22-24-10-11-28-27(20-24)32-33-35(28)16-5-2-7-23-8-6-9-26(19-23)31(14-3-1-4-15-31)30(37)38-29-21-34-17-12-25(29)13-18-34/h2,6-11,19-20,22,25,29H,1,3-5,12-18,21H2/b7-2+/t29-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 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] 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118981430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).