3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H30N4O3 — CID 162504374

IUPAC3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1C(C)(C)C
InChIInChI=1S/C22H30N4O3/c1-22(2,3)18-13-25(10-9-24(18)4)15-5-6-16-14(11-15)12-26(21(16)29)17-7-8-19(27)23-20(17)28/h5-6,11,17-18H,7-10,12-13H2,1-4H3,(H,23,27,28)
InChIKeyQAUDSYAROWFLKO-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.61
Rot. Bonds2

About 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162504374) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162504374
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1C(C)(C)C
InChIInChI=1S/C22H30N4O3/c1-22(2,3)18-13-25(10-9-24(18)4)15-5-6-16-14(11-15)12-26(21(16)29)17-7-8-19(27)23-20(17)28/h5-6,11,17-18H,7-10,12-13H2,1-4H3,(H,23,27,28)
InChIKeyQAUDSYAROWFLKO-UHFFFAOYSA-N
XLogP1.61
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[5-(3-tert-butylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504339
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
CID 164851267
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162504374) is 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1C(C)(C)C.
What is the InChIKey of 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QAUDSYAROWFLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)18-13-25(10-9-24(18)4)15-5-6-16-14(11-15)12-26(21(16)29)17-7-8-19(27)23-20(17)28/h5-6,11,17-18H,7-10,12-13H2,1-4H3,(H,23,27,28).
What are the key properties of 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162504374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).