5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione

C27H25N3O3 — CID 1263068

IUPAC5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-19-7-10-22(11-8-19)30-26(32)23-12-9-21(17-24(23)27(30)33)25(31)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3
InChIKeyOXZRYTMNFWBRLD-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.75
Rot. Bonds4

About 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione

5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 1263068) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione
PubChem CID1263068
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3C2=O)cc1
InChIInChI=1S/C27H25N3O3/c1-19-7-10-22(11-8-19)30-26(32)23-12-9-21(17-24(23)27(30)33)25(31)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3
InChIKeyOXZRYTMNFWBRLD-UHFFFAOYSA-N
XLogP3.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-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 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione (CID 1263068) is 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3C2=O)cc1.
What is the InChIKey of 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione?
The InChIKey is OXZRYTMNFWBRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-7-10-22(11-8-19)30-26(32)23-12-9-21(17-24(23)27(30)33)25(31)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione?
5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 439.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazine-1-carbonyl)-2-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 1263068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).