2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C25H22ClN3O3 — CID 2870515

IUPAC2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccccc1Cl)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H22ClN3O3/c26-21-10-2-1-7-18(21)23(30)28-14-11-27(12-15-28)13-16-29-24(31)19-8-3-5-17-6-4-9-20(22(17)19)25(29)32/h1-10H,11-16H2
InChIKeyDAUUDOGXUBFTJO-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.55
Rot. Bonds4

About 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2870515) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2870515
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccccc1Cl)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H22ClN3O3/c26-21-10-2-1-7-18(21)23(30)28-14-11-27(12-15-28)13-16-29-24(31)19-8-3-5-17-6-4-9-20(22(17)19)25(29)32/h1-10H,11-16H2
InChIKeyDAUUDOGXUBFTJO-UHFFFAOYSA-N
XLogP3.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[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

Related Compounds

2-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2930106
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
2-[4-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
CID 55646044
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2898084
2-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2906411
2-[2-(4-hydroxypiperidin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 21393697
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 25252556

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 2870515) is 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C(c1ccccc1Cl)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is DAUUDOGXUBFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-21-10-2-1-7-18(21)23(30)28-14-11-27(12-15-28)13-16-29-24(31)19-8-3-5-17-6-4-9-20(22(17)19)25(29)32/h1-10H,11-16H2.
What are the key properties of 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 447.92 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2870515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).