About hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione
hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione (PubChem CID 164983359) has the molecular formula C29H46N4O7
and a molecular weight of 562.71 g/mol. Its IUPAC name is hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione.
Molecular Properties
| Compound Name | hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione |
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| PubChem CID | 164983359 |
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| Molecular Formula | C29H46N4O7 |
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| Molecular Weight | 562.71 g/mol |
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| Exact Mass | 562.34 |
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| IUPAC Name | hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione |
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| SMILES | CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC#CCC.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1 |
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| InChI | InChI=1S/C12H18N2O4.C11H18N2O3.C6H10/c1-9(15)7-11(17)13-3-5-14(6-4-13)12(18)8-10(2)16;1-3-10(15)12-4-6-13(7-5-12)11(16)8-9(2)14;1-3-5-6-4-2/h3-8H2,1-2H3;3-8H2,1-2H3;3-4H2,1-2H3 |
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| InChIKey | FUQMEZQNTDLNMV-UHFFFAOYSA-N |
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| XLogP | 1.47 |
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| TPSA | 132.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.71 |
| LogP ≤ 5 | 1.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione (CID 164983359) is hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC#CCC.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1.
What is the InChIKey of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is FUQMEZQNTDLNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.C11H18N2O3.C6H10/c1-9(15)7-11(17)13-3-5-14(6-4-13)12(18)8-10(2)16;1-3-10(15)12-4-6-13(7-5-12)11(16)8-9(2)14;1-3-5-6-4-2/h3-8H2,1-2H3;3-8H2,1-2H3;3-4H2,1-2H3.
What are the key properties of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione?
hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 562.71 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 164983359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).