About 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276110) has the molecular formula C40H38ClN5O3
and a molecular weight of 672.23 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 5276110 |
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| Molecular Formula | C40H38ClN5O3 |
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| Molecular Weight | 672.23 g/mol |
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| Exact Mass | 671.27 |
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| IUPAC Name | 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| SMILES | CN(C)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1 |
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| InChI | InChI=1S/C40H38ClN5O3/c1-45(2)21-20-42-39(47)28-10-16-32(25-8-14-30(41)15-9-25)33(23-28)35-18-11-26-22-27(12-17-34(26)43-35)38-44-36-24-29(40(48)49)13-19-37(36)46(38)31-6-4-3-5-7-31/h8-19,22-24,31H,3-7,20-21H2,1-2H3,(H,42,47)(H,48,49) |
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| InChIKey | NOHJMSAMTLUEFB-UHFFFAOYSA-N |
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| XLogP | 8.73 |
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| TPSA | 100.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.23 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276110) is 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CN(C)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is NOHJMSAMTLUEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClN5O3/c1-45(2)21-20-42-39(47)28-10-16-32(25-8-14-30(41)15-9-25)33(23-28)35-18-11-26-22-27(12-17-34(26)43-35)38-44-36-24-29(40(48)49)13-19-37(36)46(38)31-6-4-3-5-7-31/h8-19,22-24,31H,3-7,20-21H2,1-2H3,(H,42,47)(H,48,49).
What are the key properties of 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 672.23 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).