3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H31N3O5 — CID 167303241

IUPAC3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(C5=CCOC5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H31N3O5/c30-24-8-7-22(25(31)27-24)29-14-17-11-19(5-6-20(17)26(29)32)34-23-4-2-1-3-21(23)28-12-18(13-28)16-9-10-33-15-16/h5-6,9,11,18,21-23H,1-4,7-8,10,12-15H2,(H,27,30,31)/t21-,22?,23+/m0/s1
InChIKeyRPPANVBDFDBNKJ-OCESARCHSA-N
MW465.55 g/mol
LogP2.03
Rot. Bonds5

About 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303241) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167303241
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(C5=CCOC5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H31N3O5/c30-24-8-7-22(25(31)27-24)29-14-17-11-19(5-6-20(17)26(29)32)34-23-4-2-1-3-21(23)28-12-18(13-28)16-9-10-33-15-16/h5-6,9,11,18,21-23H,1-4,7-8,10,12-15H2,(H,27,30,31)/t21-,22?,23+/m0/s1
InChIKeyRPPANVBDFDBNKJ-OCESARCHSA-N
XLogP2.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303098
3-[6-[2-(3-hydroxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296643
3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470176
(3R)-3-[6-[(1S,2R)-2-[3-(4-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307192
3-[3-oxo-6-[(1R,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469678
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848
3-[6-[(1R,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619792
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,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468915
3-[6-[(1R,2R)-2-[3-(2,4-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167306977

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303241) is 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-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(C5=CCOC5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RPPANVBDFDBNKJ-OCESARCHSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-24-8-7-22(25(31)27-24)29-14-17-11-19(5-6-20(17)26(29)32)34-23-4-2-1-3-21(23)28-12-18(13-28)16-9-10-33-15-16/h5-6,9,11,18,21-23H,1-4,7-8,10,12-15H2,(H,27,30,31)/t21-,22?,23+/m0/s1.
What are the key properties of 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 465.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1R,2S)-2-[3-(2,5-dihydrofuran-3-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).