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

C33H32ClN5O3 — CID 15005334

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

ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 15005334) has the molecular formula C33H32ClN5O3 and a molecular weight of 582.10 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 15005334
• Molecular Formula: C33H32ClN5O3
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.22
• IUPAC Name: ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(-n3c(C)nc(C)c3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
• InChI: InChI=1S/C33H32ClN5O3/c1-6-42-33(41)30-29(25-11-7-8-12-26(25)34)28(32(40)38-27-13-9-10-18-35-27)20(3)37-31(30)23-14-16-24(17-15-23)39-21(4)19(2)36-22(39)5/h7-18,29,37H,6H2,1-5H3,(H,35,38,40)
• InChIKey: KSAZWYFJLZNXHL-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 15005334) is ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc(C)c3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl.

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

The InChIKey is KSAZWYFJLZNXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O3/c1-6-42-33(41)30-29(25-11-7-8-12-26(25)34)28(32(40)38-27-13-9-10-18-35-27)20(3)37-31(30)23-14-16-24(17-15-23)39-21(4)19(2)36-22(39)5/h7-18,29,37H,6H2,1-5H3,(H,35,38,40).

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

ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 582.10 g/mol, XLogP of 6.42, 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-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15005334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).