1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H22N2O3 — CID 170278341

IUPAC1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)Cc1ccc2c(c1)CN(C1CCC(=O)N(C)C1=O)C2=O
InChIInChI=1S/C18H22N2O3/c1-11(2)8-12-4-5-14-13(9-12)10-20(17(14)22)15-6-7-16(21)19(3)18(15)23/h4-5,9,11,15H,6-8,10H2,1-3H3
InChIKeyTVXINWGKCJGKLG-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.99
Rot. Bonds3

About 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170278341) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170278341
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)Cc1ccc2c(c1)CN(C1CCC(=O)N(C)C1=O)C2=O
InChIInChI=1S/C18H22N2O3/c1-11(2)8-12-4-5-14-13(9-12)10-20(17(14)22)15-6-7-16(21)19(3)18(15)23/h4-5,9,11,15H,6-8,10H2,1-3H3
InChIKeyTVXINWGKCJGKLG-UHFFFAOYSA-N
XLogP1.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[2-methyl-1-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propyl]urea
CID 166148789
3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
CID 164762943
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
2-(azetidin-3-ylmethoxy)-N-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]benzamide
CID 167441368
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[[[2-methyl-3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716765
3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067718
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate
CID 59443299
3-[3-oxo-6-[[(1R,2S)-2-(1-phenylethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 174057932

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170278341) is 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)Cc1ccc2c(c1)CN(C1CCC(=O)N(C)C1=O)C2=O.
What is the InChIKey of 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TVXINWGKCJGKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11(2)8-12-4-5-14-13(9-12)10-20(17(14)22)15-6-7-16(21)19(3)18(15)23/h4-5,9,11,15H,6-8,10H2,1-3H3.
What are the key properties of 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 314.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(2-methylpropyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170278341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).