5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione

C19H22BrN3O4 — CID 108536809

IUPAC5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESCCC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C19H22BrN3O4/c1-2-16(24)21-8-10-22(11-9-21)17(25)4-3-7-23-18(26)14-6-5-13(20)12-15(14)19(23)27/h5-6,12H,2-4,7-11H2,1H3
InChIKeyOBXMFFOUBARCBJ-UHFFFAOYSA-N
MW436.31 g/mol
LogP1.91
Rot. Bonds5

About 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione

5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 108536809) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID108536809
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESCCC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C19H22BrN3O4/c1-2-16(24)21-8-10-22(11-9-21)17(25)4-3-7-23-18(26)14-6-5-13(20)12-15(14)19(23)27/h5-6,12H,2-4,7-11H2,1H3
InChIKeyOBXMFFOUBARCBJ-UHFFFAOYSA-N
XLogP1.91
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 51.91
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-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 134061254
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 25398344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 32640807
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 108536809) is 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione is CCC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)CC1.
What is the InChIKey of 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is OBXMFFOUBARCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-2-16(24)21-8-10-22(11-9-21)17(25)4-3-7-23-18(26)14-6-5-13(20)12-15(14)19(23)27/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of 5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione?
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 436.31 g/mol, XLogP of 1.91, 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-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 108536809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).