About 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid
6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 91083381) has the molecular formula C24H31N5O5
and a molecular weight of 469.54 g/mol. Its IUPAC name is 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid.
Molecular Properties
| Compound Name | 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid |
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| PubChem CID | 91083381 |
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| Molecular Formula | C24H31N5O5 |
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| Molecular Weight | 469.54 g/mol |
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| Exact Mass | 469.23 |
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| IUPAC Name | 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid |
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| SMILES | CCn1cnc2ccc(C3CCN(C(=O)C4C(C(=O)NO)CC5(CC5)CN4C(=O)O)CC3)cc21 |
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| InChI | InChI=1S/C24H31N5O5/c1-2-27-14-25-18-4-3-16(11-19(18)27)15-5-9-28(10-6-15)22(31)20-17(21(30)26-34)12-24(7-8-24)13-29(20)23(32)33/h3-4,11,14-15,17,20,34H,2,5-10,12-13H2,1H3,(H,26,30)(H,32,33) |
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| InChIKey | YIXYTIYXSCQZOZ-UHFFFAOYSA-N |
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| XLogP | 2.42 |
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| TPSA | 128.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 469.54 |
| LogP ≤ 5 | 2.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid (CID 91083381) is 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid is CCn1cnc2ccc(C3CCN(C(=O)C4C(C(=O)NO)CC5(CC5)CN4C(=O)O)CC3)cc21.
What is the InChIKey of 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is YIXYTIYXSCQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-2-27-14-25-18-4-3-16(11-19(18)27)15-5-9-28(10-6-15)22(31)20-17(21(30)26-34)12-24(7-8-24)13-29(20)23(32)33/h3-4,11,14-15,17,20,34H,2,5-10,12-13H2,1H3,(H,26,30)(H,32,33).
What are the key properties of 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-ethylbenzimidazol-5-yl)piperidine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 91083381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).