About [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
[4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146457496) has the molecular formula C39H52N6O5
and a molecular weight of 684.88 g/mol. Its IUPAC name is [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.
Molecular Properties
| Compound Name | [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate |
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| PubChem CID | 146457496 |
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| Molecular Formula | C39H52N6O5 |
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| Molecular Weight | 684.88 g/mol |
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| Exact Mass | 684.40 |
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| IUPAC Name | [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[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)c4nccc(-c5cnn(C(C)(C)C)c5)n4)(CC2)CC3)cc1C |
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| InChI | InChI=1S/C39H52N6O5/c1-26-20-29(8-11-33(26)49-5)39-16-13-38(14-17-39,15-18-39)25-44(35-40-19-12-32(42-35)28-21-41-45(22-28)37(2,3)4)34(47)27-6-9-31(10-7-27)50-36(48)43-23-30(46)24-43/h8,11-12,19-22,27,30-31,46H,6-7,9-10,13-18,23-25H2,1-5H3 |
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| InChIKey | WMPKEOADUWOPNN-UHFFFAOYSA-N |
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| XLogP | 6.41 |
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| TPSA | 122.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 |
|---|
| MW ≤ 500 | 684.88 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[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-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 146457496) is [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[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-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[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)c4nccc(-c5cnn(C(C)(C)C)c5)n4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
The InChIKey is WMPKEOADUWOPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O5/c1-26-20-29(8-11-33(26)49-5)39-16-13-38(14-17-39,15-18-39)25-44(35-40-19-12-32(42-35)28-21-41-45(22-28)37(2,3)4)34(47)27-6-9-31(10-7-27)50-36(48)43-23-30(46)24-43/h8,11-12,19-22,27,30-31,46H,6-7,9-10,13-18,23-25H2,1-5H3.
What are the key properties of [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?
[4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 684.88 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146457496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).