About N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 67464066) has the molecular formula C30H39N5O4
and a molecular weight of 533.67 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide |
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| PubChem CID | 67464066 |
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| Molecular Formula | C30H39N5O4 |
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| Molecular Weight | 533.67 g/mol |
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| Exact Mass | 533.30 |
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| IUPAC Name | N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide |
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| SMILES | CNC(=O)c1cc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)C(C)C2)ccc1OC |
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| InChI | InChI=1S/C30H39N5O4/c1-18-17-34(22-7-8-25(39-3)23(13-22)28(36)31-2)9-10-35(18)26-6-4-5-24(32-26)29(37)33-27-20-11-19-12-21(27)16-30(38,14-19)15-20/h4-8,13,18-21,27,38H,9-12,14-17H2,1-3H3,(H,31,36)(H,33,37) |
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| InChIKey | GVNKDVSDXFGZKB-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 107.03 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.67 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (CID 67464066) is N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1cc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)C(C)C2)ccc1OC.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is GVNKDVSDXFGZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-18-17-34(22-7-8-25(39-3)23(13-22)28(36)31-2)9-10-35(18)26-6-4-5-24(32-26)29(37)33-27-20-11-19-12-21(27)16-30(38,14-19)15-20/h4-8,13,18-21,27,38H,9-12,14-17H2,1-3H3,(H,31,36)(H,33,37).
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-6-[4-[4-methoxy-3-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 67464066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).