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

C21H28N4O3 — CID 176841784

IUPAC(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)N1CCN(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)24-10-8-23(9-11-24)15-4-5-16-14(12-15)13-25(20(16)28)17-6-7-18(26)22-19(17)27/h4-5,12,17H,6-11,13H2,1-3H3,(H,22,26,27)/t17-/m0/s1
InChIKeyKRQSVBVKZVFVTD-KRWDZBQOSA-N
MW384.48 g/mol
LogP1.37
Rot. Bonds2

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

(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176841784) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176841784
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)N1CCN(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)24-10-8-23(9-11-24)15-4-5-16-14(12-15)13-25(20(16)28)17-6-7-18(26)22-19(17)27/h4-5,12,17H,6-11,13H2,1-3H3,(H,22,26,27)/t17-/m0/s1
InChIKeyKRQSVBVKZVFVTD-KRWDZBQOSA-N
XLogP1.37
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
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-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
(3R)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841649
(3S)-3-[6-(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841863
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
CID 164851267

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176841784) is (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)N1CCN(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KRQSVBVKZVFVTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)24-10-8-23(9-11-24)15-4-5-16-14(12-15)13-25(20(16)28)17-6-7-18(26)22-19(17)27/h4-5,12,17H,6-11,13H2,1-3H3,(H,22,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176841784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).