About 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine
3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine (PubChem CID 57063911) has the molecular formula C44H37N7O
and a molecular weight of 679.83 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine.
Molecular Properties
| Compound Name | 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine |
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| PubChem CID | 57063911 |
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| Molecular Formula | C44H37N7O |
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| Molecular Weight | 679.83 g/mol |
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| Exact Mass | 679.31 |
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| IUPAC Name | 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine |
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| SMILES | Cc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(Cn2ccnc2)c(C)n1 |
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| InChI | InChI=1S/C44H37N7O/c1-32-27-42(41(33(2)46-32)29-50-26-25-45-31-50)52-30-34-23-24-39(35-15-7-3-8-16-35)40(28-34)43-47-49-51(48-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-28,31H,29-30H2,1-2H3 |
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| InChIKey | QCAICTSCVOKESV-UHFFFAOYSA-N |
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| XLogP | 8.68 |
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| TPSA | 83.54 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 | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 679.83 |
| LogP ≤ 5 | 8.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
The IUPAC name of 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine (CID 57063911) is 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine is Cc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(Cn2ccnc2)c(C)n1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
The InChIKey is QCAICTSCVOKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N7O/c1-32-27-42(41(33(2)46-32)29-50-26-25-45-31-50)52-30-34-23-24-39(35-15-7-3-8-16-35)40(28-34)43-47-49-51(48-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-28,31H,29-30H2,1-2H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine?
3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine has a molecular weight of 679.83 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]pyridine is sourced from PubChem (CID 57063911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).