About 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide
1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide (PubChem CID 46831005) has the molecular formula C27H29N5O5
and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide.
Molecular Properties
| Compound Name | 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide |
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| PubChem CID | 46831005 |
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| Molecular Formula | C27H29N5O5 |
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| Molecular Weight | 503.56 g/mol |
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| Exact Mass | 503.22 |
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| IUPAC Name | 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide |
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| SMILES | COc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(-c3ccccc3)nn1C)cn2CCCCCC(=O)NO |
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| InChI | InChI=1S/C27H29N5O5/c1-31-24(16-22(29-31)18-9-5-3-6-10-18)28-27(35)21-17-32(14-8-4-7-11-25(33)30-36)23-13-12-19(37-2)15-20(23)26(21)34/h3,5-6,9-10,12-13,15-17,36H,4,7-8,11,14H2,1-2H3,(H,28,35)(H,30,33) |
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| InChIKey | NLXXZPSBONILNE-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 127.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.56 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide (CID 46831005) is 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide is COc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(-c3ccccc3)nn1C)cn2CCCCCC(=O)NO.
What is the InChIKey of 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
The InChIKey is NLXXZPSBONILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-31-24(16-22(29-31)18-9-5-3-6-10-18)28-27(35)21-17-32(14-8-4-7-11-25(33)30-36)23-13-12-19(37-2)15-20(23)26(21)34/h3,5-6,9-10,12-13,15-17,36H,4,7-8,11,14H2,1-2H3,(H,28,35)(H,30,33).
What are the key properties of 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46831005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).