3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H29N3O5 — CID 159341486

IUPAC3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCOC1CN([C@H]2CCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C23H29N3O5/c1-2-30-16-12-25(13-16)18-4-3-5-20(18)31-15-6-7-17-14(10-15)11-26(23(17)29)19-8-9-21(27)24-22(19)28/h6-7,10,16,18-20H,2-5,8-9,11-13H2,1H3,(H,24,27,28)/t18-,19?,20+/m0/s1
InChIKeyLGESHBXNDAZXSI-SJBAFXMYSA-N
MW427.50 g/mol
LogP1.47
Rot. Bonds6

About 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159341486) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID159341486
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCOC1CN([C@H]2CCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C23H29N3O5/c1-2-30-16-12-25(13-16)18-4-3-5-20(18)31-15-6-7-17-14(10-15)11-26(23(17)29)19-8-9-21(27)24-22(19)28/h6-7,10,16,18-20H,2-5,8-9,11-13H2,1H3,(H,24,27,28)/t18-,19?,20+/m0/s1
InChIKeyLGESHBXNDAZXSI-SJBAFXMYSA-N
XLogP1.47
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.47
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-[3-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470079
5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 147281041
3-[3-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296769
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848
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-[3-oxo-6-[(1R,2R)-2-(3-propan-2-yloxyazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147586748
3-[3-oxo-6-[(1S,2R)-2-(3-phenylmethoxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149285797
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
3-[6-[(1R,2R)-2-[(3S)-3-methoxypyrrolidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300426
3-[6-[(1S,2S)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175132705

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159341486) is 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCOC1CN([C@H]2CCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LGESHBXNDAZXSI-SJBAFXMYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-2-30-16-12-25(13-16)18-4-3-5-20(18)31-15-6-7-17-14(10-15)11-26(23(17)29)19-8-9-21(27)24-22(19)28/h6-7,10,16,18-20H,2-5,8-9,11-13H2,1H3,(H,24,27,28)/t18-,19?,20+/m0/s1.
What are the key properties of 3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 427.50 g/mol, XLogP of 1.47, 6 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-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159341486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).