3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H27N3O4 — CID 166591945

IUPAC3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CCC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)[C@@H]1C
InChIInChI=1S/C21H27N3O4/c1-3-23-10-4-5-18(13(23)2)28-15-6-7-16-14(11-15)12-24(21(16)27)17-8-9-19(25)22-20(17)26/h6-7,11,13,17-18H,3-5,8-10,12H2,1-2H3,(H,22,25,26)/t13-,17?,18-/m0/s1
InChIKeyYFXVVICPKGNLGN-VCMPKCBFSA-N
MW385.46 g/mol
LogP1.70
Rot. Bonds4

About 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166591945) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166591945
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN1CCC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)[C@@H]1C
InChIInChI=1S/C21H27N3O4/c1-3-23-10-4-5-18(13(23)2)28-15-6-7-16-14(11-15)12-24(21(16)27)17-8-9-19(25)22-20(17)26/h6-7,11,13,17-18H,3-5,8-10,12H2,1-2H3,(H,22,25,26)/t13-,17?,18-/m0/s1
InChIKeyYFXVVICPKGNLGN-VCMPKCBFSA-N
XLogP1.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[2-[(2R)-1-ethylpyrrolidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175297198
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156501059
(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-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
3-[6-[(1R)-1-[(2S)-1-ethylpiperidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500997
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178
[(1R,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl] carbamate
CID 175127633
3-[6-[(2R)-2-aminocyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153392031
3-[3-oxo-6-[(1S,2R)-2-piperidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300158
[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium
CID 170102081
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166591945) is 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN1CCC[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)[C@@H]1C.
What is the InChIKey of 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YFXVVICPKGNLGN-VCMPKCBFSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-23-10-4-5-18(13(23)2)28-15-6-7-16-14(11-15)12-24(21(16)27)17-8-9-19(25)22-20(17)26/h6-7,11,13,17-18H,3-5,8-10,12H2,1-2H3,(H,22,25,26)/t13-,17?,18-/m0/s1.
What are the key properties of 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 385.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).