3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane

C27H37N3O5 — CID 166469916

IUPAC3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane
SMILESC1CCOCC1.O=C1CCC(N2Cc3cc(OC4CCCCC4N4CCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N3O4.C5H10O/c26-20-9-8-18(21(27)23-20)25-13-14-12-15(6-7-16(14)22(25)28)29-19-5-2-1-4-17(19)24-10-3-11-24;1-2-4-6-5-3-1/h6-7,12,17-19H,1-5,8-11,13H2,(H,23,26,27);1-5H2
InChIKeyANENMLVKICISNH-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.03
Rot. Bonds4

About 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane

3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane (PubChem CID 166469916) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane.

Molecular Properties

Compound Name3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane
PubChem CID166469916
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane
SMILESC1CCOCC1.O=C1CCC(N2Cc3cc(OC4CCCCC4N4CCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N3O4.C5H10O/c26-20-9-8-18(21(27)23-20)25-13-14-12-15(6-7-16(14)22(25)28)29-19-5-2-1-4-17(19)24-10-3-11-24;1-2-4-6-5-3-1/h6-7,12,17-19H,1-5,8-11,13H2,(H,23,26,27);1-5H2
InChIKeyANENMLVKICISNH-UHFFFAOYSA-N
XLogP3.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1S,2R)-2-(1,4-oxazepan-4-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149098093
3-[3-oxo-6-[(1S,2R)-2-piperidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300158
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178
3-[6-[(1R,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619792
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(1,5-oxazocan-5-yl)cyclopentyl]oxy-3H-isoindol-1-one
CID 161477413
3-[6-[(1R,2R)-2-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619859
3-[6-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296646
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 157402429
3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469942
3-[6-[(1R,2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151167723
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 158412061
3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470176

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane?
The IUPAC name of 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane (CID 166469916) is 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane.
What is the SMILES notation for 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane?
The canonical SMILES for 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane is C1CCOCC1.O=C1CCC(N2Cc3cc(OC4CCCCC4N4CCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane?
The InChIKey is ANENMLVKICISNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.C5H10O/c26-20-9-8-18(21(27)23-20)25-13-14-12-15(6-7-16(14)22(25)28)29-19-5-2-1-4-17(19)24-10-3-11-24;1-2-4-6-5-3-1/h6-7,12,17-19H,1-5,8-11,13H2,(H,23,26,27);1-5H2.
What are the key properties of 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane?
3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane has a molecular weight of 483.61 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane is sourced from PubChem (CID 166469916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).