About N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide
N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide (PubChem CID 91017156) has the molecular formula C30H31ClN6O4
and a molecular weight of 575.07 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide.
Molecular Properties
| Compound Name | N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide |
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| PubChem CID | 91017156 |
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| Molecular Formula | C30H31ClN6O4 |
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| Molecular Weight | 575.07 g/mol |
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| Exact Mass | 574.21 |
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| IUPAC Name | N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide |
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| SMILES | CN1CCN(CCn2ccc(-c3ccc(C(=O)Nc4c(O)cccc4C(=O)Nc4ccc(Cl)cn4)cc3)c2O)CC1 |
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| InChI | InChI=1S/C30H31ClN6O4/c1-35-13-15-36(16-14-35)17-18-37-12-11-23(30(37)41)20-5-7-21(8-6-20)28(39)34-27-24(3-2-4-25(27)38)29(40)33-26-10-9-22(31)19-32-26/h2-12,19,38,41H,13-18H2,1H3,(H,34,39)(H,32,33,40) |
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| InChIKey | SKGKNZSBGXZYAU-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 122.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.07 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide (CID 91017156) is N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide is CN1CCN(CCn2ccc(-c3ccc(C(=O)Nc4c(O)cccc4C(=O)Nc4ccc(Cl)cn4)cc3)c2O)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide?
The InChIKey is SKGKNZSBGXZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O4/c1-35-13-15-36(16-14-35)17-18-37-12-11-23(30(37)41)20-5-7-21(8-6-20)28(39)34-27-24(3-2-4-25(27)38)29(40)33-26-10-9-22(31)19-32-26/h2-12,19,38,41H,13-18H2,1H3,(H,34,39)(H,32,33,40).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide has a molecular weight of 575.07 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide is sourced from PubChem (CID 91017156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).