2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid

C15H17N3O3 — CID 70365592

IUPAC2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid
SMILESCN1CCN(C2=Nc3ccccc3C(=O)C2C(=O)O)CC1
InChIInChI=1S/C15H17N3O3/c1-17-6-8-18(9-7-17)14-12(15(20)21)13(19)10-4-2-3-5-11(10)16-14/h2-5,12H,6-9H2,1H3,(H,20,21)
InChIKeyROTLNJFEGZSRTO-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.86
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid

2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid (PubChem CID 70365592) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid
PubChem CID70365592
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid
SMILESCN1CCN(C2=Nc3ccccc3C(=O)C2C(=O)O)CC1
InChIInChI=1S/C15H17N3O3/c1-17-6-8-18(9-7-17)14-12(15(20)21)13(19)10-4-2-3-5-11(10)16-14/h2-5,12H,6-9H2,1H3,(H,20,21)
InChIKeyROTLNJFEGZSRTO-UHFFFAOYSA-N
XLogP0.86
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-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 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid (CID 70365592) is 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid is CN1CCN(C2=Nc3ccccc3C(=O)C2C(=O)O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
The InChIKey is ROTLNJFEGZSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17-6-8-18(9-7-17)14-12(15(20)21)13(19)10-4-2-3-5-11(10)16-14/h2-5,12H,6-9H2,1H3,(H,20,21).
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70365592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).