About ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate (PubChem CID 159242245) has the molecular formula C39H44ClN5O7
and a molecular weight of 730.26 g/mol. Its IUPAC name is ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate.
Molecular Properties
| Compound Name | ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate |
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| PubChem CID | 159242245 |
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| Molecular Formula | C39H44ClN5O7 |
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| Molecular Weight | 730.26 g/mol |
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| Exact Mass | 729.29 |
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| IUPAC Name | ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate |
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| SMILES | CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1 |
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| InChI | InChI=1S/C23H29N3O4.C16H15ClN2O3/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26;1-4-22-15(21)16(2,3)13-6-10-9(8-19-13)5-12(20)11(7-18)14(10)17/h12,14H,6-11H2,1-5H3;6,8H,4-5H2,1-3H3 |
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| InChIKey | KUFXCAPUHWWENU-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 172.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 730.26 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Analyze ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate (CID 159242245) is ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1.
What is the InChIKey of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The InChIKey is KUFXCAPUHWWENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C16H15ClN2O3/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26;1-4-22-15(21)16(2,3)13-6-10-9(8-19-13)5-12(20)11(7-18)14(10)17/h12,14H,6-11H2,1-5H3;6,8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate has a molecular weight of 730.26 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 159242245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).