3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid

C19H18N4O3 — CID 136699974

IUPAC3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3ccccc3nc2N2CCCC2)c(O)c1
InChIInChI=1S/C19H18N4O3/c24-16-11-12(19(25)26)7-8-15(16)21-17-18(23-9-3-4-10-23)22-14-6-2-1-5-13(14)20-17/h1-2,5-8,11,24H,3-4,9-10H2,(H,20,21)(H,25,26)
InChIKeyLSJKVFNQZVOPGY-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.38
Rot. Bonds4

About 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid

3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid (PubChem CID 136699974) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
PubChem CID136699974
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3ccccc3nc2N2CCCC2)c(O)c1
InChIInChI=1S/C19H18N4O3/c24-16-11-12(19(25)26)7-8-15(16)21-17-18(23-9-3-4-10-23)22-14-6-2-1-5-13(14)20-17/h1-2,5-8,11,24H,3-4,9-10H2,(H,20,21)(H,25,26)
InChIKeyLSJKVFNQZVOPGY-UHFFFAOYSA-N
XLogP3.38
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid (CID 136699974) is 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc3ccccc3nc2N2CCCC2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid?
The InChIKey is LSJKVFNQZVOPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-16-11-12(19(25)26)7-8-15(16)21-17-18(23-9-3-4-10-23)22-14-6-2-1-5-13(14)20-17/h1-2,5-8,11,24H,3-4,9-10H2,(H,20,21)(H,25,26).
What are the key properties of 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid?
3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid is sourced from PubChem (CID 136699974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).