[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H22N4O5 — CID 16617844

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H22N4O5/c29-22(27-15-13-26(14-16-27)20-7-9-21(10-8-20)28(31)32)17-33-23(30)11-6-19-4-1-3-18-5-2-12-25-24(18)19/h1-12H,13-17H2/b11-6+
InChIKeyMEJRCHJNTAEZMV-IZZDOVSWSA-N
MW446.46 g/mol
LogP3.05
Rot. Bonds6

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617844) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617844
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H22N4O5/c29-22(27-15-13-26(14-16-27)20-7-9-21(10-8-20)28(31)32)17-33-23(30)11-6-19-4-1-3-18-5-2-12-25-24(18)19/h1-12H,13-17H2/b11-6+
InChIKeyMEJRCHJNTAEZMV-IZZDOVSWSA-N
XLogP3.05
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate 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-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617844) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is MEJRCHJNTAEZMV-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H22N4O5/c29-22(27-15-13-26(14-16-27)20-7-9-21(10-8-20)28(31)32)17-33-23(30)11-6-19-4-1-3-18-5-2-12-25-24(18)19/h1-12H,13-17H2/b11-6+.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 446.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).