5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid

C26H28BrClN4O3 — CID 172871697

About 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid

5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 172871697) has the molecular formula C26H28BrClN4O3 and a molecular weight of 559.89 g/mol. Its IUPAC name is 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

• Compound Name: 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
• PubChem CID: 172871697
• Molecular Formula: C26H28BrClN4O3
• Molecular Weight: 559.89 g/mol
• Exact Mass: 558.10
• IUPAC Name: 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
• SMILES: Cc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C26H28BrClN4O3/c1-16-24(20-14-18(27)7-8-22(20)31-25(16)32-12-10-29-11-13-32)26(35)30-15-17(6-9-23(33)34)19-4-2-3-5-21(19)28/h2-5,7-8,14,17,29H,6,9-13,15H2,1H3,(H,30,35)(H,33,34)
• InChIKey: ZZSNHHKTFMLWFY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.89
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?

The IUPAC name of 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid (CID 172871697) is 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid.

What is the SMILES notation for 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?

The canonical SMILES for 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl.

What is the InChIKey of 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?

The InChIKey is ZZSNHHKTFMLWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN4O3/c1-16-24(20-14-18(27)7-8-22(20)31-25(16)32-12-10-29-11-13-32)26(35)30-15-17(6-9-23(33)34)19-4-2-3-5-21(19)28/h2-5,7-8,14,17,29H,6,9-13,15H2,1H3,(H,30,35)(H,33,34).

What are the key properties of 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid?

5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 559.89 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 172871697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).