3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H20N2O3 — CID 162486102

IUPAC3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)C#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H20N2O3/c1-19(2,3)10-9-12-5-4-6-13-14(12)11-21(18(13)24)15-7-8-16(22)20-17(15)23/h4-6,15H,7-8,11H2,1-3H3,(H,20,22,23)
InChIKeyIMVOXYUGBLIQPN-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.85
Rot. Bonds1

About 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162486102) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162486102
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)C#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H20N2O3/c1-19(2,3)10-9-12-5-4-6-13-14(12)11-21(18(13)24)15-7-8-16(22)20-17(15)23/h4-6,15H,7-8,11H2,1-3H3,(H,20,22,23)
InChIKeyIMVOXYUGBLIQPN-UHFFFAOYSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175758337
3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172845372
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-tert-butyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;4-(3,3-dimethylbut-1-ynyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-4-[(2-methylpropan-2-yl)oxy]isoindole-1,3-dione
CID 167675931
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-methylpiperidine-1-sulfonamide
CID 167833547
tert-butyl N-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]-2-oxoethyl]carbamate
CID 168832706
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162486102) is 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)C#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IMVOXYUGBLIQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2,3)10-9-12-5-4-6-13-14(12)11-21(18(13)24)15-7-8-16(22)20-17(15)23/h4-6,15H,7-8,11H2,1-3H3,(H,20,22,23).
What are the key properties of 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 324.38 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162486102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).