About tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate
tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate (PubChem CID 10076055) has the molecular formula C33H38ClN3O2
and a molecular weight of 544.14 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate |
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| PubChem CID | 10076055 |
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| Molecular Formula | C33H38ClN3O2 |
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| Molecular Weight | 544.14 g/mol |
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| Exact Mass | 543.27 |
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| IUPAC Name | tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate |
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| SMILES | CN(Cc1ccc(CCC#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C33H38ClN3O2/c1-33(2,3)39-32(38)37-21-19-31(20-22-37)36(4)24-26-11-9-25(10-12-26)7-5-6-8-30-18-15-28(23-35-30)27-13-16-29(34)17-14-27/h9-18,23,31H,5,7,19-22,24H2,1-4H3 |
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| InChIKey | RKNNRWSYICANLU-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 45.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.14 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate (CID 10076055) is tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate is CN(Cc1ccc(CCC#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
The InChIKey is RKNNRWSYICANLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O2/c1-33(2,3)39-32(38)37-21-19-31(20-22-37)36(4)24-26-11-9-25(10-12-26)7-5-6-8-30-18-15-28(23-35-30)27-13-16-29(34)17-14-27/h9-18,23,31H,5,7,19-22,24H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate has a molecular weight of 544.14 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]methyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 10076055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).