3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H27N3O5 — CID 146296637

IUPAC3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN(CC)C1COCC1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H27N3O5/c1-3-23(4-2)17-11-28-12-18(17)29-14-5-6-15-13(9-14)10-24(21(15)27)16-7-8-19(25)22-20(16)26/h5-6,9,16-18H,3-4,7-8,10-12H2,1-2H3,(H,22,25,26)
InChIKeyZYGSPLRKILKZCK-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.94
Rot. Bonds6

About 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146296637) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146296637
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN(CC)C1COCC1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H27N3O5/c1-3-23(4-2)17-11-28-12-18(17)29-14-5-6-15-13(9-14)10-24(21(15)27)16-7-8-19(25)22-20(16)26/h5-6,9,16-18H,3-4,7-8,10-12H2,1-2H3,(H,22,25,26)
InChIKeyZYGSPLRKILKZCK-UHFFFAOYSA-N
XLogP0.94
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300450
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
[(3S,4S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]oxan-3-yl]carbamic acid
CID 146296881
5-[(1S,2S)-2-[ethyl(methyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158638504
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166591945
(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154093
3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile
CID 147112732
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159341486
3-[6-[(2R)-2-aminocyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153392031

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146296637) is 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN(CC)C1COCC1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZYGSPLRKILKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-23(4-2)17-11-28-12-18(17)29-14-5-6-15-13(9-14)10-24(21(15)27)16-7-8-19(25)22-20(16)26/h5-6,9,16-18H,3-4,7-8,10-12H2,1-2H3,(H,22,25,26).
What are the key properties of 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 401.46 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).