6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid

C23H23ClN4O3 — CID 50783032

IUPAC6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C23H23ClN4O3/c1-27-8-3-9-28(11-10-27)21-14-19(23(30)31)18-13-17(6-7-20(18)26-21)25-22(29)15-4-2-5-16(24)12-15/h2,4-7,12-14H,3,8-11H2,1H3,(H,25,29)(H,30,31)
InChIKeyHVRRRQMYSMDUEU-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.98
Rot. Bonds4

About 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid

6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid (PubChem CID 50783032) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
PubChem CID50783032
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C23H23ClN4O3/c1-27-8-3-9-28(11-10-27)21-14-19(23(30)31)18-13-17(6-7-20(18)26-21)25-22(29)15-4-2-5-16(24)12-15/h2,4-7,12-14H,3,8-11H2,1H3,(H,25,29)(H,30,31)
InChIKeyHVRRRQMYSMDUEU-UHFFFAOYSA-N
XLogP3.98
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
6-[(3-chlorobenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870043
6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870024
6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327023
3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50783033
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-[(2-methoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50784207
6-[(4-methylbenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46326933
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-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid (CID 50783032) is 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid is CN1CCCN(c2cc(C(=O)O)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1.
What is the InChIKey of 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
The InChIKey is HVRRRQMYSMDUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-27-8-3-9-28(11-10-27)21-14-19(23(30)31)18-13-17(6-7-20(18)26-21)25-22(29)15-4-2-5-16(24)12-15/h2,4-7,12-14H,3,8-11H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid?
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid has a molecular weight of 438.92 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 50783032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).