4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C27H28Cl2N4O5 — CID 70204041

About 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70204041) has the molecular formula C27H28Cl2N4O5 and a molecular weight of 559.45 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 70204041
• Molecular Formula: C27H28Cl2N4O5
• Molecular Weight: 559.45 g/mol
• Exact Mass: 558.14
• IUPAC Name: 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CN1CCN(C(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(CCc3ccccn3)N2)CC1
• InChI: InChI=1S/C27H28Cl2N4O5/c1-32-11-13-33(14-12-32)21(34)15-20-24(27(37)38)25(22-17(28)6-4-7-18(22)29)23(26(35)36)19(31-20)9-8-16-5-2-3-10-30-16/h2-7,10,25,31H,8-9,11-15H2,1H3,(H,35,36)(H,37,38)
• InChIKey: LLXYDWLBQJBGQU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70204041) is 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CN1CCN(C(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(CCc3ccccn3)N2)CC1.

What is the InChIKey of 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is LLXYDWLBQJBGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O5/c1-32-11-13-33(14-12-32)21(34)15-20-24(27(37)38)25(22-17(28)6-4-7-18(22)29)23(26(35)36)19(31-20)9-8-16-5-2-3-10-30-16/h2-7,10,25,31H,8-9,11-15H2,1H3,(H,35,36)(H,37,38).

What are the key properties of 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 559.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70204041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).