5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C30H27ClN4O4 — CID 15005367

About 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15005367) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 15005367
• Molecular Formula: C30H27ClN4O4
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.17
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C30H27ClN4O4/c1-5-39-30(37)27-26(21-8-6-7-9-22(21)31)25(29(36)38-4)17(2)33-28(27)19-10-12-20(13-11-19)35-18(3)34-23-16-32-15-14-24(23)35/h6-16,26,33H,5H2,1-4H3
• InChIKey: DTKZECCOOGXZFU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 15005367) is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is DTKZECCOOGXZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c1-5-39-30(37)27-26(21-8-6-7-9-22(21)31)25(29(36)38-4)17(2)33-28(27)19-10-12-20(13-11-19)35-18(3)34-23-16-32-15-14-24(23)35/h6-16,26,33H,5H2,1-4H3.

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

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 543.02 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15005367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).