About N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide
N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide (PubChem CID 57206414) has the molecular formula C43H38N6O2
and a molecular weight of 670.82 g/mol. Its IUPAC name is N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide |
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| PubChem CID | 57206414 |
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| Molecular Formula | C43H38N6O2 |
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| Molecular Weight | 670.82 g/mol |
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| Exact Mass | 670.31 |
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| IUPAC Name | N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide |
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| SMILES | CC(=O)NCc1c(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)cc(C)nc1C |
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| InChI | InChI=1S/C43H38N6O2/c1-30-26-41(40(31(2)45-30)28-44-32(3)50)51-29-33-24-25-38(34-16-8-4-9-17-34)39(27-33)42-46-48-49(47-42)43(35-18-10-5-11-19-35,36-20-12-6-13-21-36)37-22-14-7-15-23-37/h4-27H,28-29H2,1-3H3,(H,44,50) |
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| InChIKey | HAMIFLVJVRPOBR-UHFFFAOYSA-N |
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| XLogP | 8.07 |
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| TPSA | 94.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.82 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide (CID 57206414) is N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide is CC(=O)NCc1c(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)cc(C)nc1C.
What is the InChIKey of N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide?
The InChIKey is HAMIFLVJVRPOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O2/c1-30-26-41(40(31(2)45-30)28-44-32(3)50)51-29-33-24-25-38(34-16-8-4-9-17-34)39(27-33)42-46-48-49(47-42)43(35-18-10-5-11-19-35,36-20-12-6-13-21-36)37-22-14-7-15-23-37/h4-27H,28-29H2,1-3H3,(H,44,50).
What are the key properties of N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide?
N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide has a molecular weight of 670.82 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 57206414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).