About methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate
methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate (PubChem CID 19791977) has the molecular formula C43H37ClN6O2
and a molecular weight of 705.26 g/mol. Its IUPAC name is methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate |
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| PubChem CID | 19791977 |
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| Molecular Formula | C43H37ClN6O2 |
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| Molecular Weight | 705.26 g/mol |
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| Exact Mass | 704.27 |
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| IUPAC Name | methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate |
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| SMILES | CCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ncc(Cl)cc1C(=O)OC |
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| InChI | InChI=1S/C43H37ClN6O2/c1-3-27-49(40-39(42(51)52-2)28-36(44)29-45-40)30-31-23-25-32(26-24-31)37-21-13-14-22-38(37)41-46-47-48-50(41)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-26,28-29H,3,27,30H2,1-2H3 |
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| InChIKey | SEDIKWHBDUMDOO-UHFFFAOYSA-N |
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| XLogP | 9.10 |
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| TPSA | 86.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 705.26 |
| LogP ≤ 5 | 9.10 |
| 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 methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate (CID 19791977) is methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate is CCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ncc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate?
The InChIKey is SEDIKWHBDUMDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClN6O2/c1-3-27-49(40-39(42(51)52-2)28-36(44)29-45-40)30-31-23-25-32(26-24-31)37-21-13-14-22-38(37)41-46-47-48-50(41)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-26,28-29H,3,27,30H2,1-2H3.
What are the key properties of methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate?
methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate has a molecular weight of 705.26 g/mol, XLogP of 9.10, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 19791977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).