6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

C25H22N4O6 — CID 162662333

IUPAC6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccccc1)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCO)C3=O)CC1
InChIInChI=1S/C25H22N4O6/c30-14-13-28-24(32)18-8-4-7-17-21(18)19(25(28)33)15-20(29(34)35)22(17)26-9-11-27(12-10-26)23(31)16-5-2-1-3-6-16/h1-8,15,30H,9-14H2
InChIKeyNFIIPLOLCCDNGC-UHFFFAOYSA-N
MW474.47 g/mol
LogP2.30
Rot. Bonds5

About 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 162662333) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID162662333
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccccc1)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCO)C3=O)CC1
InChIInChI=1S/C25H22N4O6/c30-14-13-28-24(32)18-8-4-7-17-21(18)19(25(28)33)15-20(29(34)35)22(17)26-9-11-27(12-10-26)23(31)16-5-2-1-3-6-16/h1-8,15,30H,9-14H2
InChIKeyNFIIPLOLCCDNGC-UHFFFAOYSA-N
XLogP2.30
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione 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 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 162662333) is 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is O=C(c1ccccc1)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCO)C3=O)CC1.
What is the InChIKey of 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is NFIIPLOLCCDNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c30-14-13-28-24(32)18-8-4-7-17-21(18)19(25(28)33)15-20(29(34)35)22(17)26-9-11-27(12-10-26)23(31)16-5-2-1-3-6-16/h1-8,15,30H,9-14H2.
What are the key properties of 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 474.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzoylpiperazin-1-yl)-2-(2-hydroxyethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 162662333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).