About 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone
1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 46879500) has the molecular formula C36H43N5O4
and a molecular weight of 609.77 g/mol. Its IUPAC name is 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone |
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| PubChem CID | 46879500 |
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| Molecular Formula | C36H43N5O4 |
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| Molecular Weight | 609.77 g/mol |
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| Exact Mass | 609.33 |
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| IUPAC Name | 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone |
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| SMILES | COCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C36H43N5O4/c1-45-26-34(42)39-16-12-29(13-17-39)35(43)40-18-14-31(15-19-40)38-20-22-41(23-21-38)36(44)30-24-32(27-8-4-2-5-9-27)37-33(25-30)28-10-6-3-7-11-28/h2-11,24-25,29,31H,12-23,26H2,1H3 |
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| InChIKey | GYBGOEDLUVVYCY-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 86.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 609.77 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone (CID 46879500) is 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is GYBGOEDLUVVYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-45-26-34(42)39-16-12-29(13-17-39)35(43)40-18-14-31(15-19-40)38-20-22-41(23-21-38)36(44)30-24-32(27-8-4-2-5-9-27)37-33(25-30)28-10-6-3-7-11-28/h2-11,24-25,29,31H,12-23,26H2,1H3.
What are the key properties of 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 609.77 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 46879500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).