2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one

C25H33N3O3 — CID 158412061

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(OC4CCCCC4N4CCCCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N3O3/c1-17-9-12-22(24(29)26-17)28-16-18-15-19(10-11-20(18)25(28)30)31-23-8-4-3-7-21(23)27-13-5-2-6-14-27/h10-11,15,21-23H,1-9,12-14,16H2,(H,26,29)
InChIKeyGZKXXOLYFZNHAV-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.61
Rot. Bonds4

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one (PubChem CID 158412061) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
PubChem CID158412061
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(OC4CCCCC4N4CCCCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N3O3/c1-17-9-12-22(24(29)26-17)28-16-18-15-19(10-11-20(18)25(28)30)31-23-8-4-3-7-21(23)27-13-5-2-6-14-27/h10-11,15,21-23H,1-9,12-14,16H2,(H,26,29)
InChIKeyGZKXXOLYFZNHAV-UHFFFAOYSA-N
XLogP3.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 157402429
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(1,5-oxazocan-5-yl)cyclopentyl]oxy-3H-isoindol-1-one
CID 161477413
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-thiomorpholin-4-ylcyclopentyl]oxy-3H-isoindol-1-one
CID 160830895
5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158244255
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
5-[2-(3-hydroxy-3-methylazetidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158363388
5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158074884
5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 147281041
3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane
CID 166469916
3-[6-[(1R,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619792
5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170218510

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one (CID 158412061) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CCCCC4N4CCCCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one?
The InChIKey is GZKXXOLYFZNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17-9-12-22(24(29)26-17)28-16-18-15-19(10-11-20(18)25(28)30)31-23-8-4-3-7-21(23)27-13-5-2-6-14-27/h10-11,15,21-23H,1-9,12-14,16H2,(H,26,29).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one has a molecular weight of 423.56 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one is sourced from PubChem (CID 158412061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).