2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid

C22H24N4O7 — CID 175094925

IUPAC2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid
SMILESCC(C)(C)C1C(=O)N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C(=O)O
InChIInChI=1S/C22H24N4O7/c1-22(2,3)16-20(31)24(8-9-25(16)21(32)33)11-4-5-12-13(10-11)19(30)26(18(12)29)14-6-7-15(27)23-17(14)28/h4-5,10,14,16H,6-9H2,1-3H3,(H,32,33)(H,23,27,28)
InChIKeyQMUONBSMXSFIEK-UHFFFAOYSA-N
MW456.46 g/mol
LogP0.83
Rot. Bonds2

About 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid

2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid (PubChem CID 175094925) has the molecular formula C22H24N4O7 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid
PubChem CID175094925
Molecular FormulaC22H24N4O7
Molecular Weight456.46 g/mol
Exact Mass456.16
IUPAC Name2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid
SMILESCC(C)(C)C1C(=O)N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C(=O)O
InChIInChI=1S/C22H24N4O7/c1-22(2,3)16-20(31)24(8-9-25(16)21(32)33)11-4-5-12-13(10-11)19(30)26(18(12)29)14-6-7-15(27)23-17(14)28/h4-5,10,14,16H,6-9H2,1-3H3,(H,32,33)(H,23,27,28)
InChIKeyQMUONBSMXSFIEK-UHFFFAOYSA-N
XLogP0.83
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid
CID 162482554
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 175657162
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-2-carboxylic acid
CID 171158118
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
5-(3,3-dimethylpiperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175659776
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
5-(5-tert-butyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176841828
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 167401121
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid (CID 175094925) is 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid is CC(C)(C)C1C(=O)N(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid?
The InChIKey is QMUONBSMXSFIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7/c1-22(2,3)16-20(31)24(8-9-25(16)21(32)33)11-4-5-12-13(10-11)19(30)26(18(12)29)14-6-7-15(27)23-17(14)28/h4-5,10,14,16H,6-9H2,1-3H3,(H,32,33)(H,23,27,28).
What are the key properties of 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid?
2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 175094925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).