3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O4 — CID 167853809

IUPAC3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CCN1
InChIInChI=1S/C21H26N4O4/c1-12(2)16-11-24(8-7-22-16)20(28)13-3-4-14-10-25(21(29)15(14)9-13)17-5-6-18(26)23-19(17)27/h3-4,9,12,16-17,22H,5-8,10-11H2,1-2H3,(H,23,26,27)/t16-,17?/m1/s1
InChIKeyUDJDHTHOAUTOON-TZHYSIJRSA-N
MW398.46 g/mol
LogP0.52
Rot. Bonds3

About 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167853809) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167853809
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CCN1
InChIInChI=1S/C21H26N4O4/c1-12(2)16-11-24(8-7-22-16)20(28)13-3-4-14-10-25(21(29)15(14)9-13)17-5-6-18(26)23-19(17)27/h3-4,9,12,16-17,22H,5-8,10-11H2,1-2H3,(H,23,26,27)/t16-,17?/m1/s1
InChIKeyUDJDHTHOAUTOON-TZHYSIJRSA-N
XLogP0.52
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[3-(dimethylamino)piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167917633
3-[3-oxo-6-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727302
(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]piperidine-2-carboxylic acid
CID 166426031
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166409616
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]propanoyl iodide
CID 156528080
3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829177
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 166426009
3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742052
3-[5-[[2-(2-methylmorpholin-4-yl)-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156502771

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167853809) is 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CCN1.
What is the InChIKey of 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UDJDHTHOAUTOON-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12(2)16-11-24(8-7-22-16)20(28)13-3-4-14-10-25(21(29)15(14)9-13)17-5-6-18(26)23-19(17)27/h3-4,9,12,16-17,22H,5-8,10-11H2,1-2H3,(H,23,26,27)/t16-,17?/m1/s1.
What are the key properties of 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.46 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167853809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).