6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid

C29H26BrClN2O3 — CID 135357321

IUPAC6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C29H26BrClN2O3/c1-18-27(23-16-21(30)14-15-25(23)33-28(18)19-8-3-2-4-9-19)29(36)32-17-20(10-7-13-26(34)35)22-11-5-6-12-24(22)31/h2-6,8-9,11-12,14-16,20H,7,10,13,17H2,1H3,(H,32,36)(H,34,35)
InChIKeyZIDVHLLOHYVUEZ-UHFFFAOYSA-N
MW565.90 g/mol
LogP7.39
Rot. Bonds9

About 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid

6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid (PubChem CID 135357321) has the molecular formula C29H26BrClN2O3 and a molecular weight of 565.90 g/mol. Its IUPAC name is 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid.

Molecular Properties

Compound Name6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid
PubChem CID135357321
Molecular FormulaC29H26BrClN2O3
Molecular Weight565.90 g/mol
Exact Mass564.08
IUPAC Name6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C29H26BrClN2O3/c1-18-27(23-16-21(30)14-15-25(23)33-28(18)19-8-3-2-4-9-19)29(36)32-17-20(10-7-13-26(34)35)22-11-5-6-12-24(22)31/h2-6,8-9,11-12,14-16,20H,7,10,13,17H2,1H3,(H,32,36)(H,34,35)
InChIKeyZIDVHLLOHYVUEZ-UHFFFAOYSA-N
XLogP7.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.90
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,6-Dichlorophenyl)quinolin-6-yl]-2-[(2,6-dimethylphenyl)formamido]propanoic acid
CID 10435784
3-[2-(2-Bromophenyl)quinolin-6-yl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 23647530
Bay-6672
CID 146368333
US11149018, Example 151
CID 135357370
US11149018, Example 57
CID 142451571
6-Bromo-4-(4-chlorophenyl)-2-methyl-3-quinolineacetic acid
CID 59803970
US10117864, Example 1
CID 122551092
3-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-chlorophenyl)propanoic acid
CID 135357195
4-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)butanoic acid
CID 135357378
5-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 135357792
5-[(6-Bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 142451214
5-[[2-(Azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451544

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid?
The IUPAC name of 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid (CID 135357321) is 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid.
What is the SMILES notation for 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid?
The canonical SMILES for 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid?
The InChIKey is ZIDVHLLOHYVUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN2O3/c1-18-27(23-16-21(30)14-15-25(23)33-28(18)19-8-3-2-4-9-19)29(36)32-17-20(10-7-13-26(34)35)22-11-5-6-12-24(22)31/h2-6,8-9,11-12,14-16,20H,7,10,13,17H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid?
6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid has a molecular weight of 565.90 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)hexanoic acid is sourced from PubChem (CID 135357321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).