About tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate
tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate (PubChem CID 67517916) has the molecular formula C43H41N7O2
and a molecular weight of 687.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate |
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| PubChem CID | 67517916 |
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| Molecular Formula | C43H41N7O2 |
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| Molecular Weight | 687.85 g/mol |
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| Exact Mass | 687.33 |
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| IUPAC Name | tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC[C@@H](c2cn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)nn2)C1 |
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| InChI | InChI=1S/C43H41N7O2/c1-42(2,3)52-41(51)48-27-13-14-32(29-48)38-30-49(47-45-38)36-21-22-39-37(28-36)40(31-23-25-44-26-24-31)46-50(39)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-26,28,30,32H,13-14,27,29H2,1-3H3/t32-/m1/s1 |
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| InChIKey | MJBNEVILJLHWLL-JGCGQSQUSA-N |
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| XLogP | 8.63 |
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| TPSA | 90.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 687.85 |
| LogP ≤ 5 | 8.63 |
| 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 tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate (CID 67517916) is tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2cn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)nn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is MJBNEVILJLHWLL-JGCGQSQUSA-N. The full InChI is InChI=1S/C43H41N7O2/c1-42(2,3)52-41(51)48-27-13-14-32(29-48)38-30-49(47-45-38)36-21-22-39-37(28-36)40(31-23-25-44-26-24-31)46-50(39)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-26,28,30,32H,13-14,27,29H2,1-3H3/t32-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 687.85 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67517916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).