3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C20H25ClN4O4 — CID 166410922

IUPAC3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C20H24N4O4.ClH/c1-11-8-21-9-12(2)24(11)19(27)13-3-4-15-14(7-13)10-23(20(15)28)16-5-6-17(25)22-18(16)26;/h3-4,7,11-12,16,21H,5-6,8-10H2,1-2H3,(H,22,25,26);1H/t11-,12+,16?;
InChIKeyQWXVCANEYGRKPI-DYQUEKMUSA-N
MW420.90 g/mol
LogP0.69
Rot. Bonds2

About 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 166410922) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID166410922
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C20H24N4O4.ClH/c1-11-8-21-9-12(2)24(11)19(27)13-3-4-15-14(7-13)10-23(20(15)28)16-5-6-17(25)22-18(16)26;/h3-4,7,11-12,16,21H,5-6,8-10H2,1-2H3,(H,22,25,26);1H/t11-,12+,16?;
InChIKeyQWXVCANEYGRKPI-DYQUEKMUSA-N
XLogP0.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-[(2-methylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728510
3-[6-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731246
ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
CID 177251306
tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829177
3-[6-[methyl(pyrrolidin-3-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174206747

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 166410922) is 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is C[C@@H]1CNC[C@H](C)N1C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.Cl.
What is the InChIKey of 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is QWXVCANEYGRKPI-DYQUEKMUSA-N. The full InChI is InChI=1S/C20H24N4O4.ClH/c1-11-8-21-9-12(2)24(11)19(27)13-3-4-15-14(7-13)10-23(20(15)28)16-5-6-17(25)22-18(16)26;/h3-4,7,11-12,16,21H,5-6,8-10H2,1-2H3,(H,22,25,26);1H/t11-,12+,16?;.
What are the key properties of 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 166410922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).