About tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 129135150) has the molecular formula C28H30ClN5O3
and a molecular weight of 520.03 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate |
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| PubChem CID | 129135150 |
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| Molecular Formula | C28H30ClN5O3 |
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| Molecular Weight | 520.03 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4ccn(Cc5cccc(Cl)c5)c(=O)c4)c3c2)CC1 |
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| InChI | InChI=1S/C28H30ClN5O3/c1-28(2,3)37-27(36)33-11-9-32(10-12-33)22-15-23-24(17-31-26(23)30-16-22)20-7-8-34(25(35)14-20)18-19-5-4-6-21(29)13-19/h4-8,13-17H,9-12,18H2,1-3H3,(H,30,31) |
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| InChIKey | YWKACIVFFULOBM-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 83.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.03 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 129135150) is tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4ccn(Cc5cccc(Cl)c5)c(=O)c4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is YWKACIVFFULOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-28(2,3)37-27(36)33-11-9-32(10-12-33)22-15-23-24(17-31-26(23)30-16-22)20-7-8-34(25(35)14-20)18-19-5-4-6-21(29)13-19/h4-8,13-17H,9-12,18H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 520.03 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 129135150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).