3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C25H29N5O4 — CID 167303197

IUPAC3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC(n5cccn5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H29N5O4/c31-23-9-8-21(24(32)27-23)29-13-16-12-18(6-7-19(16)25(29)33)34-22-5-2-1-4-20(22)28-14-17(15-28)30-11-3-10-26-30/h3,6-7,10-12,17,20-22H,1-2,4-5,8-9,13-15H2,(H,27,31,32)/t20-,21?,22-/m1/s1
InChIKeyMDDYVRJEWXULGG-NHXNGRAPSA-N
MW463.54 g/mol
LogP1.89
Rot. Bonds5

About 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303197) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167303197
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC(n5cccn5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H29N5O4/c31-23-9-8-21(24(32)27-23)29-13-16-12-18(6-7-19(16)25(29)33)34-22-5-2-1-4-20(22)28-14-17(15-28)30-11-3-10-26-30/h3,6-7,10-12,17,20-22H,1-2,4-5,8-9,13-15H2,(H,27,31,32)/t20-,21?,22-/m1/s1
InChIKeyMDDYVRJEWXULGG-NHXNGRAPSA-N
XLogP1.89
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470176
3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469709
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-[6-[(1S,2R)-2-[3-(4,4-dimethylpiperidin-1-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469696
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-[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-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303186
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178
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-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468915

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303197) is 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC(n5cccn5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MDDYVRJEWXULGG-NHXNGRAPSA-N. The full InChI is InChI=1S/C25H29N5O4/c31-23-9-8-21(24(32)27-23)29-13-16-12-18(6-7-19(16)25(29)33)34-22-5-2-1-4-20(22)28-14-17(15-28)30-11-3-10-26-30/h3,6-7,10-12,17,20-22H,1-2,4-5,8-9,13-15H2,(H,27,31,32)/t20-,21?,22-/m1/s1.
What are the key properties of 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 463.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(1R,2R)-2-(3-pyrazol-1-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).