About 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile
2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile (PubChem CID 170792886) has the molecular formula C28H28N4O3
and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile |
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| PubChem CID | 170792886 |
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| Molecular Formula | C28H28N4O3 |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.22 |
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| IUPAC Name | 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile |
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| SMILES | N#CCN1CC2(CC(Oc3ccc(-c4ccc(C#CC(CO)n5ccnc5CO)cc4)cc3)C2)C1 |
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| InChI | InChI=1S/C28H28N4O3/c29-11-13-31-19-28(20-31)15-26(16-28)35-25-9-6-23(7-10-25)22-4-1-21(2-5-22)3-8-24(17-33)32-14-12-30-27(32)18-34/h1-2,4-7,9-10,12,14,24,26,33-34H,13,15-20H2 |
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| InChIKey | VGYQCAPIEPIFAR-UHFFFAOYSA-N |
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| XLogP | 2.99 |
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| TPSA | 94.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.56 |
| LogP ≤ 5 | 2.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile?
The IUPAC name of 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile (CID 170792886) is 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile.
What is the SMILES notation for 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile?
The canonical SMILES for 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile is N#CCN1CC2(CC(Oc3ccc(-c4ccc(C#CC(CO)n5ccnc5CO)cc4)cc3)C2)C1.
What is the InChIKey of 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile?
The InChIKey is VGYQCAPIEPIFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c29-11-13-31-19-28(20-31)15-26(16-28)35-25-9-6-23(7-10-25)22-4-1-21(2-5-22)3-8-24(17-33)32-14-12-30-27(32)18-34/h1-2,4-7,9-10,12,14,24,26,33-34H,13,15-20H2.
What are the key properties of 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile?
2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile has a molecular weight of 468.56 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]-2-azaspiro[3.3]heptan-2-yl]acetonitrile is sourced from PubChem (CID 170792886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).