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

C22H22BrN3O3 — CID 25398344

IUPAC5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CCN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1
InChIInChI=1S/C22H22BrN3O3/c1-15-3-2-4-17(13-15)24-9-11-25(12-10-24)20(27)7-8-26-21(28)18-6-5-16(23)14-19(18)22(26)29/h2-6,13-14H,7-12H2,1H3
InChIKeyMQWOQYTVPXENEC-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.09
Rot. Bonds4

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

5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 25398344) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID25398344
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CCN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1
InChIInChI=1S/C22H22BrN3O3/c1-15-3-2-4-17(13-15)24-9-11-25(12-10-24)20(27)7-8-26-21(28)18-6-5-16(23)14-19(18)22(26)29/h2-6,13-14H,7-12H2,1H3
InChIKeyMQWOQYTVPXENEC-UHFFFAOYSA-N
XLogP3.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.09
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-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516
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
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
5-bromo-2-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55955198
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110839302
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
6-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113201855
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 25398344) is 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is Cc1cccc(N2CCN(C(=O)CCN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1.
What is the InChIKey of 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is MQWOQYTVPXENEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-15-3-2-4-17(13-15)24-9-11-25(12-10-24)20(27)7-8-26-21(28)18-6-5-16(23)14-19(18)22(26)29/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 456.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 25398344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).