5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C23H24BrN3O3 — CID 25398346

IUPAC5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1
InChIInChI=1S/C23H24BrN3O3/c1-16-4-2-5-18(14-16)25-10-12-26(13-11-25)21(28)6-3-9-27-22(29)19-8-7-17(24)15-20(19)23(27)30/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3
InChIKeyZNYUVLIGKVPNRF-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.48
Rot. Bonds5

About 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 25398346) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID25398346
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1
InChIInChI=1S/C23H24BrN3O3/c1-16-4-2-5-18(14-16)25-10-12-26(13-11-25)21(28)6-3-9-27-22(29)19-8-7-17(24)15-20(19)23(27)30/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3
InChIKeyZNYUVLIGKVPNRF-UHFFFAOYSA-N
XLogP3.48
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]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

Related Compounds

5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 25398344
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516
5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 134061254
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 25398346) is 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is Cc1cccc(N2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1.
What is the InChIKey of 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is ZNYUVLIGKVPNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-16-4-2-5-18(14-16)25-10-12-26(13-11-25)21(28)6-3-9-27-22(29)19-8-7-17(24)15-20(19)23(27)30/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3.
What are the key properties of 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 470.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 25398346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).