About 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276103) has the molecular formula C36H33N5O5
and a molecular weight of 615.69 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 5276103 |
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| Molecular Formula | C36H33N5O5 |
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| Molecular Weight | 615.69 g/mol |
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| Exact Mass | 615.25 |
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| IUPAC Name | 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid |
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| SMILES | COc1ccc(-c2cnc(OC)nc2OC)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1 |
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| InChI | InChI=1S/C36H33N5O5/c1-44-25-12-13-26(28-20-37-36(46-3)40-34(28)45-2)27(19-25)30-15-9-21-17-22(10-14-29(21)38-30)33-39-31-18-23(35(42)43)11-16-32(31)41(33)24-7-5-4-6-8-24/h9-20,24H,4-8H2,1-3H3,(H,42,43) |
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| InChIKey | MBPRXBKZKIMYCD-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 121.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.69 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276103) is 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2cnc(OC)nc2OC)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is MBPRXBKZKIMYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O5/c1-44-25-12-13-26(28-20-37-36(46-3)40-34(28)45-2)27(19-25)30-15-9-21-17-22(10-14-29(21)38-30)33-39-31-18-23(35(42)43)11-16-32(31)41(33)24-7-5-4-6-8-24/h9-20,24H,4-8H2,1-3H3,(H,42,43).
What are the key properties of 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 615.69 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[2-(2,4-dimethoxypyrimidin-5-yl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).