About 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 57381101) has the molecular formula C27H35N5O4
and a molecular weight of 493.61 g/mol. Its IUPAC name is 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.
Molecular Properties
| Compound Name | 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione |
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| PubChem CID | 57381101 |
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| Molecular Formula | C27H35N5O4 |
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| Molecular Weight | 493.61 g/mol |
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| Exact Mass | 493.27 |
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| IUPAC Name | 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione |
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| SMILES | CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O |
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| InChI | InChI=1S/C27H35N5O4/c1-20-19-30(24-9-6-21-16-22(32(35)36)7-8-23(21)28-24)15-14-29(20)12-4-5-13-31-25(33)17-27(18-26(31)34)10-2-3-11-27/h6-9,16,20H,2-5,10-15,17-19H2,1H3 |
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| InChIKey | GWNCFDPHLBZSOJ-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 99.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 493.61 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 57381101) is 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O.
What is the InChIKey of 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is GWNCFDPHLBZSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-20-19-30(24-9-6-21-16-22(32(35)36)7-8-23(21)28-24)15-14-29(20)12-4-5-13-31-25(33)17-27(18-26(31)34)10-2-3-11-27/h6-9,16,20H,2-5,10-15,17-19H2,1H3.
What are the key properties of 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 493.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-methyl-4-(6-nitroquinolin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 57381101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).