About 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione
1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione (PubChem CID 54079940) has the molecular formula C24H42N8O4
and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione.
Molecular Properties
| Compound Name | 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione |
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| PubChem CID | 54079940 |
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| Molecular Formula | C24H42N8O4 |
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| Molecular Weight | 506.65 g/mol |
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| Exact Mass | 506.33 |
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| IUPAC Name | 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione |
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| SMILES | CC(C(C)N1CC(=O)N(CN2CCN(C)CC2)C(=O)C1)N1CC(=O)N(CN2CCN(C)CC2)C(=O)C1 |
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| InChI | InChI=1S/C24H42N8O4/c1-19(29-13-21(33)31(22(34)14-29)17-27-9-5-25(3)6-10-27)20(2)30-15-23(35)32(24(36)16-30)18-28-11-7-26(4)8-12-28/h19-20H,5-18H2,1-4H3 |
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| InChIKey | MMJRAIIULLMIKL-UHFFFAOYSA-N |
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| XLogP | -2.49 |
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| TPSA | 94.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.65 |
| LogP ≤ 5 | -2.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Analyze 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione (CID 54079940) is 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione is CC(C(C)N1CC(=O)N(CN2CCN(C)CC2)C(=O)C1)N1CC(=O)N(CN2CCN(C)CC2)C(=O)C1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
The InChIKey is MMJRAIIULLMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N8O4/c1-19(29-13-21(33)31(22(34)14-29)17-27-9-5-25(3)6-10-27)20(2)30-15-23(35)32(24(36)16-30)18-28-11-7-26(4)8-12-28/h19-20H,5-18H2,1-4H3.
What are the key properties of 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione has a molecular weight of 506.65 g/mol, XLogP of -2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)methyl]-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 54079940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).