About [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 46880212) has the molecular formula C31H33N3O3
and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone |
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| PubChem CID | 46880212 |
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| Molecular Formula | C31H33N3O3 |
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| Molecular Weight | 495.62 g/mol |
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| Exact Mass | 495.25 |
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| IUPAC Name | [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone |
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| SMILES | Cc1cc(C(=O)N2CCC(N3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)CC2)c(C)o1 |
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| InChI | InChI=1S/C31H33N3O3/c1-21-19-28(22(2)37-21)30(35)33-13-11-25(12-14-33)32-15-17-34(18-16-32)31(36)29-26-9-5-3-7-23(26)20-24-8-4-6-10-27(24)29/h3-10,19-20,25H,11-18H2,1-2H3 |
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| InChIKey | LLYPFSAXDCXOLS-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 57.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.62 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 46880212) is [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCC(N3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)CC2)c(C)o1.
What is the InChIKey of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is LLYPFSAXDCXOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-21-19-28(22(2)37-21)30(35)33-13-11-25(12-14-33)32-15-17-34(18-16-32)31(36)29-26-9-5-3-7-23(26)20-24-8-4-6-10-27(24)29/h3-10,19-20,25H,11-18H2,1-2H3.
What are the key properties of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 495.62 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 46880212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).