8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid

C21H16N4O3 — CID 118153232

IUPAC8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccc(C(Nc3ccccn3)c3cccnc3)c(O)c2n1
InChIInChI=1S/C21H16N4O3/c26-20-15(8-6-13-7-9-16(21(27)28)24-19(13)20)18(14-4-3-10-22-12-14)25-17-5-1-2-11-23-17/h1-12,18,26H,(H,23,25)(H,27,28)
InChIKeyMHLLBEAYQNVJLE-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.63
Rot. Bonds5

About 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid

8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid (PubChem CID 118153232) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid
PubChem CID118153232
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccc(C(Nc3ccccn3)c3cccnc3)c(O)c2n1
InChIInChI=1S/C21H16N4O3/c26-20-15(8-6-13-7-9-16(21(27)28)24-19(13)20)18(14-4-3-10-22-12-14)25-17-5-1-2-11-23-17/h1-12,18,26H,(H,23,25)(H,27,28)
InChIKeyMHLLBEAYQNVJLE-UHFFFAOYSA-N
XLogP3.63
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid?
The IUPAC name of 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid (CID 118153232) is 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid?
The canonical SMILES for 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid is O=C(O)c1ccc2ccc(C(Nc3ccccn3)c3cccnc3)c(O)c2n1.
What is the InChIKey of 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid?
The InChIKey is MHLLBEAYQNVJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-20-15(8-6-13-7-9-16(21(27)28)24-19(13)20)18(14-4-3-10-22-12-14)25-17-5-1-2-11-23-17/h1-12,18,26H,(H,23,25)(H,27,28).
What are the key properties of 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid?
8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[pyridin-3-yl-(pyridin-2-ylamino)methyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 118153232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).