2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid

C23H19N3O5 — CID 168558598

IUPAC2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H19N3O5/c1-13-2-7-18-16(10-13)17(23(30)31)11-19(25-18)14-3-5-15(6-4-14)24-20-12-21(28)26(8-9-27)22(20)29/h2-7,10-12,24,27H,8-9H2,1H3,(H,30,31)
InChIKeyJGTITGFMDLUWEX-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid

2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid (PubChem CID 168558598) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
PubChem CID168558598
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C23H19N3O5/c1-13-2-7-18-16(10-13)17(23(30)31)11-19(25-18)14-3-5-15(6-4-14)24-20-12-21(28)26(8-9-27)22(20)29/h2-7,10-12,24,27H,8-9H2,1H3,(H,30,31)
InChIKeyJGTITGFMDLUWEX-UHFFFAOYSA-N
XLogP2.57
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168560390
1-(2-hydroxyethyl)-3-[[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]amino]pyrrole-2,5-dione
CID 168560502
3-[(4-chloro-3-ethyl-2-methylquinolin-6-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557920
N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
CID 168558229
1-(2-hydroxyethyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557966
1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558280
1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione
CID 168557551
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168558608
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid (CID 168558598) is 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid is Cc1ccc2nc(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The InChIKey is JGTITGFMDLUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-13-2-7-18-16(10-13)17(23(30)31)11-19(25-18)14-3-5-15(6-4-14)24-20-12-21(28)26(8-9-27)22(20)29/h2-7,10-12,24,27H,8-9H2,1H3,(H,30,31).
What are the key properties of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid?
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 168558598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).