2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

C22H23BrN4O3 — CID 55675537

IUPAC2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(c2ccc(Br)cn2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23BrN4O3/c1-14(2)19(27-20(28)16-5-3-4-6-17(16)21(27)29)22(30)26-11-9-25(10-12-26)18-8-7-15(23)13-24-18/h3-8,13-14,19H,9-12H2,1-2H3
InChIKeyVPRQPCKPWMVSQW-UHFFFAOYSA-N
MW471.36 g/mol
LogP2.81
Rot. Bonds4

About 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 55675537) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID55675537
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(c2ccc(Br)cn2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23BrN4O3/c1-14(2)19(27-20(28)16-5-3-4-6-17(16)21(27)29)22(30)26-11-9-25(10-12-26)18-8-7-15(23)13-24-18/h3-8,13-14,19H,9-12H2,1-2H3
InChIKeyVPRQPCKPWMVSQW-UHFFFAOYSA-N
XLogP2.81
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383
3-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62668903
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108765060
2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
CID 108741363
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55656681
2-[1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-2-yl]isoindole-1,3-dione
CID 108763935
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 55675537) is 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCN(c2ccc(Br)cn2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is VPRQPCKPWMVSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-14(2)19(27-20(28)16-5-3-4-6-17(16)21(27)29)22(30)26-11-9-25(10-12-26)18-8-7-15(23)13-24-18/h3-8,13-14,19H,9-12H2,1-2H3.
What are the key properties of 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 471.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 55675537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).