About 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride
3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride (PubChem CID 146599117) has the molecular formula C24H35Cl2N5O4
and a molecular weight of 528.48 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride.
Molecular Properties
| Compound Name | 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride |
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| PubChem CID | 146599117 |
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| Molecular Formula | C24H35Cl2N5O4 |
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| Molecular Weight | 528.48 g/mol |
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| Exact Mass | 527.21 |
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| IUPAC Name | 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride |
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| SMILES | Cl.Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(OC4CCNCC4)CC3)c21 |
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| InChI | InChI=1S/C24H33N5O4.2ClH/c1-27-22-16(15-28-13-9-18(10-14-28)33-17-7-11-25-12-8-17)3-2-4-19(22)29(24(27)32)20-5-6-21(30)26-23(20)31;;/h2-4,17-18,20,25H,5-15H2,1H3,(H,26,30,31);2*1H |
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| InChIKey | ZQEUWOZRYXLIIT-UHFFFAOYSA-N |
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| XLogP | 1.89 |
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| TPSA | 97.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.48 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride?
The IUPAC name of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride (CID 146599117) is 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride.
What is the SMILES notation for 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride?
The canonical SMILES for 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride is Cl.Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(OC4CCNCC4)CC3)c21.
What is the InChIKey of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride?
The InChIKey is ZQEUWOZRYXLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4.2ClH/c1-27-22-16(15-28-13-9-18(10-14-28)33-17-7-11-25-12-8-17)3-2-4-19(22)29(24(27)32)20-5-6-21(30)26-23(20)31;;/h2-4,17-18,20,25H,5-15H2,1H3,(H,26,30,31);2*1H.
What are the key properties of 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride?
3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride has a molecular weight of 528.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-4-[(4-piperidin-4-yloxypiperidin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione;dihydrochloride is sourced from PubChem (CID 146599117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).