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

C36H33ClN6O3 — CID 15005361

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

ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 15005361) has the molecular formula C36H33ClN6O3 and a molecular weight of 633.15 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 15005361
• Molecular Formula: C36H33ClN6O3
• Molecular Weight: 633.15 g/mol
• Exact Mass: 632.23
• IUPAC Name: ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(-n3c(C)nc4c(C)nc(C)cc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
• InChI: InChI=1S/C36H33ClN6O3/c1-6-46-36(45)32-31(26-11-7-8-12-27(26)37)30(35(44)42-29-13-9-10-18-38-29)21(3)40-34(32)24-14-16-25(17-15-24)43-23(5)41-33-22(4)39-20(2)19-28(33)43/h7-19,31,40H,6H2,1-5H3,(H,38,42,44)
• InChIKey: NRYZMEHQGXQXSA-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.15
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 15005361) is ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-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-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4c(C)nc(C)cc43)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-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is NRYZMEHQGXQXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN6O3/c1-6-46-36(45)32-31(26-11-7-8-12-27(26)37)30(35(44)42-29-13-9-10-18-38-29)21(3)40-34(32)24-14-16-25(17-15-24)43-23(5)41-33-22(4)39-20(2)19-28(33)43/h7-19,31,40H,6H2,1-5H3,(H,38,42,44).

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

ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 633.15 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chlorophenyl)-6-methyl-5-(pyridin-2-ylcarbamoyl)-2-[4-(2,4,6-trimethylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15005361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).