ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C32H30ClN5O3 — CID 15005336

About ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15005336) has the molecular formula C32H30ClN5O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 15005336
• Molecular Formula: C32H30ClN5O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.20
• IUPAC Name: ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(-n3cc(C)nc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
• InChI: InChI=1S/C32H30ClN5O3/c1-5-41-32(40)29-28(24-10-6-7-11-25(24)33)27(31(39)37-26-12-8-9-17-34-26)20(3)36-30(29)22-13-15-23(16-14-22)38-18-19(2)35-21(38)4/h6-18,28,36H,5H2,1-4H3,(H,34,37,39)
• InChIKey: AEDSIDNRLSIRPU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 15005336) is ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(-n3cc(C)nc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl.

What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is AEDSIDNRLSIRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O3/c1-5-41-32(40)29-28(24-10-6-7-11-25(24)33)27(31(39)37-26-12-8-9-17-34-26)20(3)36-30(29)22-13-15-23(16-14-22)38-18-19(2)35-21(38)4/h6-18,28,36H,5H2,1-4H3,(H,34,37,39).

What are the key properties of ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?

ethyl 4-(2-chlorophenyl)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 568.08 g/mol, XLogP of 6.11, 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)-2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-6-methyl-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15005336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).