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

C26H28BrClN4O3 — CID 172871697

IUPAC5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=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)
InChIKeyZZSNHHKTFMLWFY-UHFFFAOYSA-N
MW559.89 g/mol
LogP4.75
Rot. Bonds8

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 Name5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID172871697
Molecular FormulaC26H28BrClN4O3
Molecular Weight559.89 g/mol
Exact Mass558.10
IUPAC Name5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=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)
InChIKeyZZSNHHKTFMLWFY-UHFFFAOYSA-N
XLogP4.75
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.89
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).