About [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
[(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (PubChem CID 87650421) has the molecular formula C31H38ClN3O2
and a molecular weight of 520.12 g/mol. Its IUPAC name is [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.
Molecular Properties
| Compound Name | [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride |
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| PubChem CID | 87650421 |
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| Molecular Formula | C31H38ClN3O2 |
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| Molecular Weight | 520.12 g/mol |
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| Exact Mass | 519.27 |
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| IUPAC Name | [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride |
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| SMILES | O=C(O[C@H]1C[N+]2(C(C3=NN=CC3)c3ccccc3)CCC1CC2)C1(c2ccccc2)CCCCCC1.[Cl-] |
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| InChI | InChI=1S/C31H38N3O2.ClH/c35-30(31(18-9-1-2-10-19-31)26-13-7-4-8-14-26)36-28-23-34(21-16-24(28)17-22-34)29(27-15-20-32-33-27)25-11-5-3-6-12-25;/h3-8,11-14,20,24,28-29H,1-2,9-10,15-19,21-23H2;1H/q+1;/p-1/t24?,28-,29?,34?;/m0./s1 |
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| InChIKey | FNFMWQMHSNLZLB-UCAIFWFFSA-M |
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| XLogP | 3.01 |
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| TPSA | 51.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.12 |
| LogP ≤ 5 | 3.01 |
| 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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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The IUPAC name of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (CID 87650421) is [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.
What is the SMILES notation for [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The canonical SMILES for [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is O=C(O[C@H]1C[N+]2(C(C3=NN=CC3)c3ccccc3)CCC1CC2)C1(c2ccccc2)CCCCCC1.[Cl-].
What is the InChIKey of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The InChIKey is FNFMWQMHSNLZLB-UCAIFWFFSA-M. The full InChI is InChI=1S/C31H38N3O2.ClH/c35-30(31(18-9-1-2-10-19-31)26-13-7-4-8-14-26)36-28-23-34(21-16-24(28)17-22-34)29(27-15-20-32-33-27)25-11-5-3-6-12-25;/h3-8,11-14,20,24,28-29H,1-2,9-10,15-19,21-23H2;1H/q+1;/p-1/t24?,28-,29?,34?;/m0./s1.
What are the key properties of [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
[(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride has a molecular weight of 520.12 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[phenyl(4H-pyrazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is sourced from PubChem (CID 87650421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).