About 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide
3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide (PubChem CID 71082776) has the molecular formula C31H35IN6O4
and a molecular weight of 682.56 g/mol. Its IUPAC name is 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide.
Molecular Properties
| Compound Name | 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide |
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| PubChem CID | 71082776 |
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| Molecular Formula | C31H35IN6O4 |
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| Molecular Weight | 682.56 g/mol |
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| Exact Mass | 682.18 |
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| IUPAC Name | 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide |
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| SMILES | CN1CCN(CCN2CCCC(c3ccc(C(=O)Nc4c(O)cccc4C(=O)Nc4ccc(I)cn4)cc3)C2=O)CC1 |
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| InChI | InChI=1S/C31H35IN6O4/c1-36-14-16-37(17-15-36)18-19-38-13-3-5-24(31(38)42)21-7-9-22(10-8-21)29(40)35-28-25(4-2-6-26(28)39)30(41)34-27-12-11-23(32)20-33-27/h2,4,6-12,20,24,39H,3,5,13-19H2,1H3,(H,35,40)(H,33,34,41) |
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| InChIKey | NELODZYRTUZVSP-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 118.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 682.56 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide?
The IUPAC name of 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide (CID 71082776) is 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide.
What is the SMILES notation for 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide?
The canonical SMILES for 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide is CN1CCN(CCN2CCCC(c3ccc(C(=O)Nc4c(O)cccc4C(=O)Nc4ccc(I)cn4)cc3)C2=O)CC1.
What is the InChIKey of 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide?
The InChIKey is NELODZYRTUZVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35IN6O4/c1-36-14-16-37(17-15-36)18-19-38-13-3-5-24(31(38)42)21-7-9-22(10-8-21)29(40)35-28-25(4-2-6-26(28)39)30(41)34-27-12-11-23(32)20-33-27/h2,4,6-12,20,24,39H,3,5,13-19H2,1H3,(H,35,40)(H,33,34,41).
What are the key properties of 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide?
3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide has a molecular weight of 682.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(5-iodo-2-pyridinyl)-2-[[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxopiperidin-3-yl]benzoyl]amino]benzamide is sourced from PubChem (CID 71082776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).