About ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15005335) has the molecular formula C31H28ClN5O3
and a molecular weight of 554.05 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate |
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| PubChem CID | 15005335 |
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| Molecular Formula | C31H28ClN5O3 |
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| Molecular Weight | 554.05 g/mol |
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| Exact Mass | 553.19 |
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| IUPAC Name | ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate |
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| SMILES | CCOC(=O)C1=C(c2ccc(-n3ccnc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl |
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| InChI | InChI=1S/C31H28ClN5O3/c1-4-40-31(39)28-27(23-9-5-6-10-24(23)32)26(30(38)36-25-11-7-8-16-34-25)19(2)35-29(28)21-12-14-22(15-13-21)37-18-17-33-20(37)3/h5-18,27,35H,4H2,1-3H3,(H,34,36,38) |
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| InChIKey | FCGSNXZAIYCCPV-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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| TPSA | 98.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.05 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 15005335) is ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(-n3ccnc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FCGSNXZAIYCCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O3/c1-4-40-31(39)28-27(23-9-5-6-10-24(23)32)26(30(38)36-25-11-7-8-16-34-25)19(2)35-29(28)21-12-14-22(15-13-21)37-18-17-33-20(37)3/h5-18,27,35H,4H2,1-3H3,(H,34,36,38).
What are the key properties of ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 554.05 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15005335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).