6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride

C29H31Cl3N4O3 — CID 146058146

About 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride

6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146058146) has the molecular formula C29H31Cl3N4O3 and a molecular weight of 589.95 g/mol. Its IUPAC name is 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

• Compound Name: 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
• PubChem CID: 146058146
• Molecular Formula: C29H31Cl3N4O3
• Molecular Weight: 589.95 g/mol
• Exact Mass: 588.15
• IUPAC Name: 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
• SMILES: Cc1cccc(N2CCN(c3cc(C(=O)O)c4cc(NC(=O)c5ccccc5C)ccc4n3)CC2)c1.Cl.Cl.Cl
• InChI: InChI=1S/C29H28N4O3.3ClH/c1-19-6-5-8-22(16-19)32-12-14-33(15-13-32)27-18-25(29(35)36)24-17-21(10-11-26(24)31-27)30-28(34)23-9-4-3-7-20(23)2;;;/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)(H,35,36);3*1H
• InChIKey: QIUSEXRZAAPSBU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.95
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?

The IUPAC name of 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (CID 146058146) is 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

What is the SMILES notation for 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?

The canonical SMILES for 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is Cc1cccc(N2CCN(c3cc(C(=O)O)c4cc(NC(=O)c5ccccc5C)ccc4n3)CC2)c1.Cl.Cl.Cl.

What is the InChIKey of 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?

The InChIKey is QIUSEXRZAAPSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.3ClH/c1-19-6-5-8-22(16-19)32-12-14-33(15-13-32)27-18-25(29(35)36)24-17-21(10-11-26(24)31-27)30-28(34)23-9-4-3-7-20(23)2;;;/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)(H,35,36);3*1H.

What are the key properties of 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?

6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 589.95 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146058146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).