About tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate
tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate (PubChem CID 90981441) has the molecular formula C33H37N5O6S
and a molecular weight of 631.76 g/mol. Its IUPAC name is tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate |
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| PubChem CID | 90981441 |
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| Molecular Formula | C33H37N5O6S |
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| Molecular Weight | 631.76 g/mol |
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| Exact Mass | 631.25 |
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| IUPAC Name | tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate |
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| SMILES | CC(C)(C)OC(=O)CNC(Cc1ccc(O)cc1S(=O)(=O)c1nccc2ccccc12)C(=O)N1CCN(c2ccccn2)CC1 |
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| InChI | InChI=1S/C33H37N5O6S/c1-33(2,3)44-30(40)22-36-27(32(41)38-18-16-37(17-19-38)29-10-6-7-14-34-29)20-24-11-12-25(39)21-28(24)45(42,43)31-26-9-5-4-8-23(26)13-15-35-31/h4-15,21,27,36,39H,16-20,22H2,1-3H3 |
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| InChIKey | FSBQRUGFGUHXCQ-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 142.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 631.76 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate (CID 90981441) is tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate is CC(C)(C)OC(=O)CNC(Cc1ccc(O)cc1S(=O)(=O)c1nccc2ccccc12)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
The InChIKey is FSBQRUGFGUHXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6S/c1-33(2,3)44-30(40)22-36-27(32(41)38-18-16-37(17-19-38)29-10-6-7-14-34-29)20-24-11-12-25(39)21-28(24)45(42,43)31-26-9-5-4-8-23(26)13-15-35-31/h4-15,21,27,36,39H,16-20,22H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate?
tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate has a molecular weight of 631.76 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(4-hydroxy-2-isoquinolin-1-ylsulfonylphenyl)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]amino]acetate is sourced from PubChem (CID 90981441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).