About 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile
3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile (PubChem CID 77498019) has the molecular formula C36H30N6O4S
and a molecular weight of 642.74 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile |
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| PubChem CID | 77498019 |
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| Molecular Formula | C36H30N6O4S |
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| Molecular Weight | 642.74 g/mol |
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| Exact Mass | 642.20 |
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| IUPAC Name | 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile |
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| SMILES | CCOc1ccccc1C1(N2CC3CC2CN3c2ccncc2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21 |
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| InChI | InChI=1S/C36H30N6O4S/c1-2-46-32-10-4-3-9-29(32)36(41-23-27-20-28(41)22-40(27)26-14-17-38-18-15-26)30-19-24(21-37)12-13-31(30)42(35(36)43)47(44,45)33-11-5-7-25-8-6-16-39-34(25)33/h3-19,27-28H,2,20,22-23H2,1H3 |
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| InChIKey | FWCIGYQATVHUSL-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 119.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 642.74 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile (CID 77498019) is 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile is CCOc1ccccc1C1(N2CC3CC2CN3c2ccncc2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
The InChIKey is FWCIGYQATVHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O4S/c1-2-46-32-10-4-3-9-29(32)36(41-23-27-20-28(41)22-40(27)26-14-17-38-18-15-26)30-19-24(21-37)12-13-31(30)42(35(36)43)47(44,45)33-11-5-7-25-8-6-16-39-34(25)33/h3-19,27-28H,2,20,22-23H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile has a molecular weight of 642.74 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile is sourced from PubChem (CID 77498019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).