About [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
[1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 19382286) has the molecular formula C32H53N7O5
and a molecular weight of 615.82 g/mol. Its IUPAC name is [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate |
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| PubChem CID | 19382286 |
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| Molecular Formula | C32H53N7O5 |
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| Molecular Weight | 615.82 g/mol |
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| Exact Mass | 615.41 |
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| IUPAC Name | [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate |
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| SMILES | CCOC(=O)C1(C(=O)N2CCCC2COC(=O)N2CCN(c3cc(N(CC)CC)nc(N(CC)CC)n3)CC2)CCCCC1 |
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| InChI | InChI=1S/C32H53N7O5/c1-6-35(7-2)26-23-27(34-30(33-26)36(8-3)9-4)37-19-21-38(22-20-37)31(42)44-24-25-15-14-18-39(25)28(40)32(29(41)43-10-5)16-12-11-13-17-32/h23,25H,6-22,24H2,1-5H3 |
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| InChIKey | WTVNAWOCLUXFJA-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 111.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 615.82 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 19382286) is [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)C1(C(=O)N2CCCC2COC(=O)N2CCN(c3cc(N(CC)CC)nc(N(CC)CC)n3)CC2)CCCCC1.
What is the InChIKey of [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WTVNAWOCLUXFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N7O5/c1-6-35(7-2)26-23-27(34-30(33-26)36(8-3)9-4)37-19-21-38(22-20-37)31(42)44-24-25-15-14-18-39(25)28(40)32(29(41)43-10-5)16-12-11-13-17-32/h23,25H,6-22,24H2,1-5H3.
What are the key properties of [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate?
[1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 615.82 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethoxycarbonylcyclohexanecarbonyl)pyrrolidin-2-yl]methyl 4-[2,6-bis(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 19382286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).