About methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 59495860) has the molecular formula C24H37N5O5
and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate |
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| PubChem CID | 59495860 |
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| Molecular Formula | C24H37N5O5 |
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| Molecular Weight | 475.59 g/mol |
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| Exact Mass | 475.28 |
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| IUPAC Name | methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate |
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| SMILES | COCCNc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1/C=C/C(C)(C)NC(=O)OC |
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| InChI | InChI=1S/C24H37N5O5/c1-23(2,28-22(31)34-4)5-7-29-20(25-6-8-33-3)18(14-26-29)21(30)27-19-16-9-15-10-17(19)13-24(32,11-15)12-16/h5,7,14-17,19,25,32H,6,8-13H2,1-4H3,(H,27,30)(H,28,31)/b7-5+ |
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| InChIKey | RAXIAUIMOZYPFA-FNORWQNLSA-N |
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| XLogP | 2.22 |
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| TPSA | 126.74 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 475.59 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 59495860) is methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COCCNc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1/C=C/C(C)(C)NC(=O)OC.
What is the InChIKey of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is RAXIAUIMOZYPFA-FNORWQNLSA-N. The full InChI is InChI=1S/C24H37N5O5/c1-23(2,28-22(31)34-4)5-7-29-20(25-6-8-33-3)18(14-26-29)21(30)27-19-16-9-15-10-17(19)13-24(32,11-15)12-16/h5,7,14-17,19,25,32H,6,8-13H2,1-4H3,(H,27,30)(H,28,31)/b7-5+.
What are the key properties of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methoxyethylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 59495860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).