[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate

C22H21N3O3 — CID 2431180

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIInChI=1S/C22H21N3O3/c26-21(25-14-12-24(13-15-25)18-7-2-1-3-8-18)16-28-22(27)20-11-10-17-6-4-5-9-19(17)23-20/h1-11H,12-16H2
InChIKeyIKOZPJKEMUFOEI-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.74
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate (PubChem CID 2431180) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate
PubChem CID2431180
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIInChI=1S/C22H21N3O3/c26-21(25-14-12-24(13-15-25)18-7-2-1-3-8-18)16-28-22(27)20-11-10-17-6-4-5-9-19(17)23-20/h1-11H,12-16H2
InChIKeyIKOZPJKEMUFOEI-UHFFFAOYSA-N
XLogP2.74
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate 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-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate (CID 2431180) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate?
The InChIKey is IKOZPJKEMUFOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(25-14-12-24(13-15-25)18-7-2-1-3-8-18)16-28-22(27)20-11-10-17-6-4-5-9-19(17)23-20/h1-11H,12-16H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoline-2-carboxylate is sourced from PubChem (CID 2431180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).