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'}

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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).