4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid

C29H25ClN4O4 — CID 54280569

About 4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid

4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54280569) has the molecular formula C29H25ClN4O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 54280569
• Molecular Formula: C29H25ClN4O4
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.16
• IUPAC Name: 4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)N=C(C)C(C(=O)O)C1c1ccccc1Cl
• InChI: InChI=1S/C29H25ClN4O4/c1-4-38-29(37)26-25(20-7-5-6-8-21(20)30)24(28(35)36)16(2)32-27(26)18-9-11-19(12-10-18)34-17(3)33-22-15-31-14-13-23(22)34/h5-15,24-25H,4H2,1-3H3,(H,35,36)
• InChIKey: RQMOKABXCISOAX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 106.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid (CID 54280569) is 4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid.

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

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

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

The InChIKey is RQMOKABXCISOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O4/c1-4-38-29(37)26-25(20-7-5-6-8-21(20)30)24(28(35)36)16(2)32-27(26)18-9-11-19(12-10-18)34-17(3)33-22-15-31-14-13-23(22)34/h5-15,24-25H,4H2,1-3H3,(H,35,36).

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

4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 529.00 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54280569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).