About N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide
N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide (PubChem CID 134137789) has the molecular formula C29H30N8O3
and a molecular weight of 538.61 g/mol. Its IUPAC name is N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide.
Molecular Properties
| Compound Name | N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide |
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| PubChem CID | 134137789 |
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| Molecular Formula | C29H30N8O3 |
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| Molecular Weight | 538.61 g/mol |
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| Exact Mass | 538.24 |
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| IUPAC Name | N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide |
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| SMILES | Cc1ccc(Oc2ccc(Nc3ncnc4ccc(-c5cn(CCCCCC(=O)NO)nn5)cc34)cc2C)cn1 |
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| InChI | InChI=1S/C29H30N8O3/c1-19-14-22(9-12-27(19)40-23-10-7-20(2)30-16-23)33-29-24-15-21(8-11-25(24)31-18-32-29)26-17-37(36-34-26)13-5-3-4-6-28(38)35-39/h7-12,14-18,39H,3-6,13H2,1-2H3,(H,35,38)(H,31,32,33) |
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| InChIKey | XMHFNOVIKVSOEA-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 139.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.61 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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 N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide?
The IUPAC name of N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide (CID 134137789) is N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide.
What is the SMILES notation for N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide?
The canonical SMILES for N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(-c5cn(CCCCCC(=O)NO)nn5)cc34)cc2C)cn1.
What is the InChIKey of N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide?
The InChIKey is XMHFNOVIKVSOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-19-14-22(9-12-27(19)40-23-10-7-20(2)30-16-23)33-29-24-15-21(8-11-25(24)31-18-32-29)26-17-37(36-34-26)13-5-3-4-6-28(38)35-39/h7-12,14-18,39H,3-6,13H2,1-2H3,(H,35,38)(H,31,32,33).
What are the key properties of N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide?
N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide has a molecular weight of 538.61 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-[4-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]triazol-1-yl]hexanamide is sourced from PubChem (CID 134137789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).