6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid

C23H22ClN3O3 — CID 92870043

IUPAC6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
SMILESC[C@@H]1CCCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)C1
InChIInChI=1S/C23H22ClN3O3/c1-14-4-3-9-27(13-14)21-12-19(23(29)30)18-11-17(7-8-20(18)26-21)25-22(28)15-5-2-6-16(24)10-15/h2,5-8,10-12,14H,3-4,9,13H2,1H3,(H,25,28)(H,29,30)/t14-/m1/s1
InChIKeyDVFBAUQRKWMCMG-CQSZACIVSA-N
MW423.90 g/mol
LogP5.07
Rot. Bonds4

About 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid

6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid (PubChem CID 92870043) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
PubChem CID92870043
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
SMILESC[C@@H]1CCCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)C1
InChIInChI=1S/C23H22ClN3O3/c1-14-4-3-9-27(13-14)21-12-19(23(29)30)18-11-17(7-8-20(18)26-21)25-22(28)15-5-2-6-16(24)10-15/h2,5-8,10-12,14H,3-4,9,13H2,1H3,(H,25,28)(H,29,30)/t14-/m1/s1
InChIKeyDVFBAUQRKWMCMG-CQSZACIVSA-N
XLogP5.07
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870024
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
3-chloro-N-[6-(3-methylpiperidin-1-yl)pyridazin-3-yl]benzamide
CID 113045045
6-[(4-chlorobenzoyl)amino]-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 46326846
6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327023
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
6-[(3-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50784104
3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
N-(3-acetamidophenyl)-2-(3-methylpiperidin-1-yl)pyridine-4-carboxamide
CID 109175784
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
N-(3-chlorophenyl)-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109333957

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid (CID 92870043) is 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid is C[C@@H]1CCCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)C1.
What is the InChIKey of 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is DVFBAUQRKWMCMG-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-14-4-3-9-27(13-14)21-12-19(23(29)30)18-11-17(7-8-20(18)26-21)25-22(28)15-5-2-6-16(24)10-15/h2,5-8,10-12,14H,3-4,9,13H2,1H3,(H,25,28)(H,29,30)/t14-/m1/s1.
What are the key properties of 6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid?
6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 423.90 g/mol, XLogP of 5.07, 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)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 92870043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).