6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid

C24H24ClN3O3 — CID 92870024

IUPAC6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C)CN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)C1
InChIInChI=1S/C24H24ClN3O3/c1-14-8-15(2)13-28(12-14)22-11-20(24(30)31)19-10-18(6-7-21(19)27-22)26-23(29)16-4-3-5-17(25)9-16/h3-7,9-11,14-15H,8,12-13H2,1-2H3,(H,26,29)(H,30,31)/t14-,15+
InChIKeyWTWFGLJJLQLVPR-GASCZTMLSA-N
MW437.93 g/mol
LogP5.32
Rot. Bonds4

About 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid

6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid (PubChem CID 92870024) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
PubChem CID92870024
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C)CN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)C1
InChIInChI=1S/C24H24ClN3O3/c1-14-8-15(2)13-28(12-14)22-11-20(24(30)31)19-10-18(6-7-21(19)27-22)26-23(29)16-4-3-5-17(25)9-16/h3-7,9-11,14-15H,8,12-13H2,1-2H3,(H,26,29)(H,30,31)/t14-,15+
InChIKeyWTWFGLJJLQLVPR-GASCZTMLSA-N
XLogP5.32
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870043
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327023
2-(3,5-dimethylpiperidin-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 46326896
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(pentanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058182
6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50784104
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid (CID 92870024) is 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid is C[C@@H]1C[C@H](C)CN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)C1.
What is the InChIKey of 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is WTWFGLJJLQLVPR-GASCZTMLSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-14-8-15(2)13-28(12-14)22-11-20(24(30)31)19-10-18(6-7-21(19)27-22)26-23(29)16-4-3-5-17(25)9-16/h3-7,9-11,14-15H,8,12-13H2,1-2H3,(H,26,29)(H,30,31)/t14-,15+.
What are the key properties of 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid?
6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 437.93 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 92870024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).