2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione

C23H32N4O3 — CID 112771880

IUPAC2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(CCN2CCCC2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H32N4O3/c1-17(2)20(27-21(28)18-7-3-4-8-19(18)22(27)29)23(30)26-15-13-25(14-16-26)12-11-24-9-5-6-10-24/h3-4,7-8,17,20H,5-6,9-16H2,1-2H3
InChIKeyYINLQKXJJIAPPF-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.55
Rot. Bonds6

About 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione

2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione (PubChem CID 112771880) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
PubChem CID112771880
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(CCN2CCCC2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H32N4O3/c1-17(2)20(27-21(28)18-7-3-4-8-19(18)22(27)29)23(30)26-15-13-25(14-16-26)12-11-24-9-5-6-10-24/h3-4,7-8,17,20H,5-6,9-16H2,1-2H3
InChIKeyYINLQKXJJIAPPF-UHFFFAOYSA-N
XLogP1.55
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.55
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-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 56534036
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 47078355
2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 7073947
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013
2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione
CID 59202005
2-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119485923
2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55590484

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione (CID 112771880) is 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCN(CCN2CCCC2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione?
The InChIKey is YINLQKXJJIAPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-17(2)20(27-21(28)18-7-3-4-8-19(18)22(27)29)23(30)26-15-13-25(14-16-26)12-11-24-9-5-6-10-24/h3-4,7-8,17,20H,5-6,9-16H2,1-2H3.
What are the key properties of 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione?
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione has a molecular weight of 412.53 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 112771880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).