4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C29H29Cl2N3O5 — CID 70204420

About 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70204420) has the molecular formula C29H29Cl2N3O5 and a molecular weight of 570.47 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 70204420
• Molecular Formula: C29H29Cl2N3O5
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.15
• IUPAC Name: 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2c(Cl)cccc2Cl)C(C(=O)O)=C(CC(=O)N2CCN(C3Cc4ccccc4C3)CC2)N1
• InChI: InChI=1S/C29H29Cl2N3O5/c1-16-24(28(36)37)27(25-20(30)7-4-8-21(25)31)26(29(38)39)22(32-16)15-23(35)34-11-9-33(10-12-34)19-13-17-5-2-3-6-18(17)14-19/h2-8,19,27,32H,9-15H2,1H3,(H,36,37)(H,38,39)
• InChIKey: YGYKWWGJEPTWOJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70204420) is 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2c(Cl)cccc2Cl)C(C(=O)O)=C(CC(=O)N2CCN(C3Cc4ccccc4C3)CC2)N1.

What is the InChIKey of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is YGYKWWGJEPTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5/c1-16-24(28(36)37)27(25-20(30)7-4-8-21(25)31)26(29(38)39)22(32-16)15-23(35)34-11-9-33(10-12-34)19-13-17-5-2-3-6-18(17)14-19/h2-8,19,27,32H,9-15H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 570.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70204420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).