About tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate
tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 164926989) has the molecular formula C27H34ClN5O5
and a molecular weight of 544.05 g/mol. Its IUPAC name is tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate |
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| PubChem CID | 164926989 |
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| Molecular Formula | C27H34ClN5O5 |
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| Molecular Weight | 544.05 g/mol |
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| Exact Mass | 543.22 |
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| IUPAC Name | tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1 |
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| InChI | InChI=1S/C27H34ClN5O5/c1-26(2,3)37-24(35)32-13-11-31(12-14-32)17-7-10-21(29-15-17)30-20-9-8-19(28)18-16-33(23(34)22(18)20)25(36)38-27(4,5)6/h7-10,15H,11-14,16H2,1-6H3,(H,29,30) |
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| InChIKey | PMPIGBLPGKIKIY-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 104.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.05 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate (CID 164926989) is tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1.
What is the InChIKey of tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is PMPIGBLPGKIKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O5/c1-26(2,3)37-24(35)32-13-11-31(12-14-32)17-7-10-21(29-15-17)30-20-9-8-19(28)18-16-33(23(34)22(18)20)25(36)38-27(4,5)6/h7-10,15H,11-14,16H2,1-6H3,(H,29,30).
What are the key properties of tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 544.05 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 164926989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).