About [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
[4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146457581) has the molecular formula C40H53N5O5
and a molecular weight of 683.89 g/mol. Its IUPAC name is [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
Molecular Properties
| Compound Name | [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate |
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| PubChem CID | 146457581 |
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| Molecular Formula | C40H53N5O5 |
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| Molecular Weight | 683.89 g/mol |
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| Exact Mass | 683.40 |
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| IUPAC Name | [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate |
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| SMILES | COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-n5ccc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C |
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| InChI | InChI=1S/C40H53N5O5/c1-27-22-29(8-11-33(27)49-5)40-17-14-39(15-18-40,16-19-40)26-44(35-23-30(12-20-41-35)45-21-13-34(42-45)38(2,3)4)36(47)28-6-9-32(10-7-28)50-37(48)43-24-31(46)25-43/h8,11-13,20-23,28,31-32,46H,6-7,9-10,14-19,24-26H2,1-5H3 |
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| InChIKey | DYNOGNKQJFOJFE-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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| TPSA | 110.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 683.89 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 146457581) is [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-n5ccc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is DYNOGNKQJFOJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O5/c1-27-22-29(8-11-33(27)49-5)40-17-14-39(15-18-40,16-19-40)26-44(35-23-30(12-20-41-35)45-21-13-34(42-45)38(2,3)4)36(47)28-6-9-32(10-7-28)50-37(48)43-24-31(46)25-43/h8,11-13,20-23,28,31-32,46H,6-7,9-10,14-19,24-26H2,1-5H3.
What are the key properties of [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
[4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 683.89 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146457581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).