About piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate
piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate (PubChem CID 174845172) has the molecular formula C25H40N8O3
and a molecular weight of 500.65 g/mol. Its IUPAC name is piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate |
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| PubChem CID | 174845172 |
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| Molecular Formula | C25H40N8O3 |
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| Molecular Weight | 500.65 g/mol |
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| Exact Mass | 500.32 |
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| IUPAC Name | piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate |
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| SMILES | CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(C(=O)ON2CCNCC2)CC1 |
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| InChI | InChI=1S/C25H40N8O3/c1-24(2,32-9-7-31(8-10-32)23(35)36-33-5-3-28-4-6-33)22(29-16-26)30-20-18-11-17-12-19(20)15-25(13-17,14-18)21(27)34/h17-20,28H,3-15H2,1-2H3,(H2,27,34)(H,29,30) |
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| InChIKey | IXXWOLDURLKGES-UHFFFAOYSA-N |
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| XLogP | 0.49 |
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| TPSA | 139.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.65 |
| LogP ≤ 5 | 0.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate (CID 174845172) is piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate is CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(C(=O)ON2CCNCC2)CC1.
What is the InChIKey of piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate?
The InChIKey is IXXWOLDURLKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O3/c1-24(2,32-9-7-31(8-10-32)23(35)36-33-5-3-28-4-6-33)22(29-16-26)30-20-18-11-17-12-19(20)15-25(13-17,14-18)21(27)34/h17-20,28H,3-15H2,1-2H3,(H2,27,34)(H,29,30).
What are the key properties of piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate?
piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl 4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174845172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).