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

C25H31N3O4 — CID 166470176

IUPAC3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H31N3O4/c29-23-10-9-21(24(30)26-23)28-14-16-11-18(7-8-19(16)25(28)31)32-22-4-2-1-3-20(22)27-12-17(13-27)15-5-6-15/h7-8,11,15,17,20-22H,1-6,9-10,12-14H2,(H,26,29,30)/t20-,21?,22-/m0/s1
InChIKeyKIDNXQJGFZTXCY-NHNZYLEHSA-N
MW437.54 g/mol
LogP2.48
Rot. Bonds5

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

3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166470176) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166470176
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H31N3O4/c29-23-10-9-21(24(30)26-23)28-14-16-11-18(7-8-19(16)25(28)31)32-22-4-2-1-3-20(22)27-12-17(13-27)15-5-6-15/h7-8,11,15,17,20-22H,1-6,9-10,12-14H2,(H,26,29,30)/t20-,21?,22-/m0/s1
InChIKeyKIDNXQJGFZTXCY-NHNZYLEHSA-N
XLogP2.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.48
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-[(1S,2R)-2-(3-cyclopropylazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167309958
3-[6-[(1R,2S)-2-(3-cyclopropylazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167309956
3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470079
3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303181
3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469348
3-[6-[(1S,2S)-2-[3-(1-methylpiperidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469967
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848
3-[6-[2-(3-hydroxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296643
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
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-[2-(3-propan-2-yloxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296654

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166470176) is 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KIDNXQJGFZTXCY-NHNZYLEHSA-N. The full InChI is InChI=1S/C25H31N3O4/c29-23-10-9-21(24(30)26-23)28-14-16-11-18(7-8-19(16)25(28)31)32-22-4-2-1-3-20(22)27-12-17(13-27)15-5-6-15/h7-8,11,15,17,20-22H,1-6,9-10,12-14H2,(H,26,29,30)/t20-,21?,22-/m0/s1.
What are the key properties of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 437.54 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166470176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).