About 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile (PubChem CID 46084090) has the molecular formula C29H31N3O6
and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile |
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| PubChem CID | 46084090 |
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| Molecular Formula | C29H31N3O6 |
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| Molecular Weight | 517.58 g/mol |
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| Exact Mass | 517.22 |
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| IUPAC Name | 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile |
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| SMILES | COCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1 |
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| InChI | InChI=1S/C29H31N3O6/c1-35-14-15-36-21-29(34)32-12-10-31(11-13-32)18-25-16-27(33)28(20-37-25)38-19-22-6-8-23(9-7-22)26-5-3-2-4-24(26)17-30/h2-9,16,20H,10-15,18-19,21H2,1H3 |
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| InChIKey | FJIBQXGPHOQWAU-UHFFFAOYSA-N |
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| XLogP | 3.06 |
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| TPSA | 105.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.58 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile (CID 46084090) is 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile is COCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1.
What is the InChIKey of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
The InChIKey is FJIBQXGPHOQWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-35-14-15-36-21-29(34)32-12-10-31(11-13-32)18-25-16-27(33)28(20-37-25)38-19-22-6-8-23(9-7-22)26-5-3-2-4-24(26)17-30/h2-9,16,20H,10-15,18-19,21H2,1H3.
What are the key properties of 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile?
2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile has a molecular weight of 517.58 g/mol, XLogP of 3.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 46084090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).