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

C24H24BrN3O4 — CID 39571359

IUPAC5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1
InChIInChI=1S/C24H24BrN3O4/c1-16-4-6-17(7-5-16)22(30)27-13-11-26(12-14-27)21(29)3-2-10-28-23(31)19-9-8-18(25)15-20(19)24(28)32/h4-9,15H,2-3,10-14H2,1H3
InChIKeyXYLQMLDMFVUNNF-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.12
Rot. Bonds5

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

5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 39571359) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID39571359
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC Name5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1
InChIInChI=1S/C24H24BrN3O4/c1-16-4-6-17(7-5-16)22(30)27-13-11-26(12-14-27)21(29)3-2-10-28-23(31)19-9-8-18(25)15-20(19)24(28)32/h4-9,15H,2-3,10-14H2,1H3
InChIKeyXYLQMLDMFVUNNF-UHFFFAOYSA-N
XLogP3.12
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
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
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 25398344
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 39571359) is 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is Cc1ccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1.
What is the InChIKey of 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is XYLQMLDMFVUNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-16-4-6-17(7-5-16)22(30)27-13-11-26(12-14-27)21(29)3-2-10-28-23(31)19-9-8-18(25)15-20(19)24(28)32/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 498.38 g/mol, XLogP of 3.12, 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-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 39571359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).