About 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441446) has the molecular formula C27H33ClN6O2
and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid |
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| PubChem CID | 87441446 |
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| Molecular Formula | C27H33ClN6O2 |
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| Molecular Weight | 509.05 g/mol |
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| Exact Mass | 508.24 |
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| IUPAC Name | 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid |
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| SMILES | CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C#N)cc2Cl)CC1 |
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| InChI | InChI=1S/C27H33ClN6O2/c1-26(2,34-7-5-33(6-8-34)22-4-3-17(15-29)11-21(22)28)24(31-16-30)32-23-19-9-18-10-20(23)14-27(12-18,13-19)25(35)36/h3-4,11,18-20,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,35,36) |
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| InChIKey | UTDWHIVETGWAGZ-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 115.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 509.05 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441446) is 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is UTDWHIVETGWAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-26(2,34-7-5-33(6-8-34)22-4-3-17(15-29)11-21(22)28)24(31-16-30)32-23-19-9-18-10-20(23)14-27(12-18,13-19)25(35)36/h3-4,11,18-20,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,35,36).
What are the key properties of 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 509.05 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).