About benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate
benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 90400761) has the molecular formula C47H45N5O3
and a molecular weight of 727.91 g/mol. Its IUPAC name is benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 90400761 |
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| Molecular Formula | C47H45N5O3 |
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| Molecular Weight | 727.91 g/mol |
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| Exact Mass | 727.35 |
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| IUPAC Name | benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate |
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| SMILES | CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCN(C(=O)OCc4ccccc4)C(C)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C47H45N5O3/c1-34(2)55-41-24-25-43-42(31-41)45(49-52(43)47(38-18-10-5-11-19-38,39-20-12-6-13-21-39)40-22-14-7-15-23-40)37-26-27-48-44(30-37)50-28-29-51(35(3)32-50)46(53)54-33-36-16-8-4-9-17-36/h4-27,30-31,34-35H,28-29,32-33H2,1-3H3 |
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| InChIKey | RQNAVSDSEXNWTF-UHFFFAOYSA-N |
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| XLogP | 9.57 |
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| TPSA | 72.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.91 |
| LogP ≤ 5 | 9.57 |
| H-Bond Donors ≤ 5 | 0 |
| 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 benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 90400761) is benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCN(C(=O)OCc4ccccc4)C(C)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RQNAVSDSEXNWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N5O3/c1-34(2)55-41-24-25-43-42(31-41)45(49-52(43)47(38-18-10-5-11-19-38,39-20-12-6-13-21-39)40-22-14-7-15-23-40)37-26-27-48-44(30-37)50-28-29-51(35(3)32-50)46(53)54-33-36-16-8-4-9-17-36/h4-27,30-31,34-35H,28-29,32-33H2,1-3H3.
What are the key properties of benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate?
benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 727.91 g/mol, XLogP of 9.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 90400761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).