About (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20611708) has the molecular formula C29H29N3O
and a molecular weight of 435.57 g/mol. Its IUPAC name is (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.
Molecular Properties
| Compound Name | (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile |
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| PubChem CID | 20611708 |
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| Molecular Formula | C29H29N3O |
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| Molecular Weight | 435.57 g/mol |
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| Exact Mass | 435.23 |
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| IUPAC Name | (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile |
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| SMILES | [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OC(C)(C)C1 |
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| InChI | InChI=1S/C29H29N3O/c1-29(2)20-25(28(21-30)31-3)19-27(33-29)14-11-22-9-12-26(13-10-22)32-17-15-24(16-18-32)23-7-5-4-6-8-23/h4-14,19,24H,15-18,20H2,1-2H3/b14-11+,28-25+ |
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| InChIKey | YYENPXSIZKJXFU-FBIQYCQFSA-N |
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| XLogP | 6.86 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 435.57 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (CID 20611708) is (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OC(C)(C)C1.
What is the InChIKey of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YYENPXSIZKJXFU-FBIQYCQFSA-N. The full InChI is InChI=1S/C29H29N3O/c1-29(2)20-25(28(21-30)31-3)19-27(33-29)14-11-22-9-12-26(13-10-22)32-17-15-24(16-18-32)23-7-5-4-6-8-23/h4-14,19,24H,15-18,20H2,1-2H3/b14-11+,28-25+.
What are the key properties of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 435.57 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20611708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).