5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C25H33N3O4 — CID 147281041

IUPAC5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(OCC)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N3O4/c1-3-31-19-14-27(15-19)21-6-4-5-7-23(21)32-18-9-10-20-17(12-18)13-28(25(20)30)22-11-8-16(2)26-24(22)29/h9-10,12,19,21-23H,2-8,11,13-15H2,1H3,(H,26,29)/t21-,22?,23+/m0/s1
InChIKeyCSHQHQDLRGQGOL-OCESARCHSA-N
MW439.56 g/mol
LogP2.85
Rot. Bonds6

About 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 147281041) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID147281041
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(OCC)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N3O4/c1-3-31-19-14-27(15-19)21-6-4-5-7-23(21)32-18-9-10-20-17(12-18)13-28(25(20)30)22-11-8-16(2)26-24(22)29/h9-10,12,19,21-23H,2-8,11,13-15H2,1H3,(H,26,29)/t21-,22?,23+/m0/s1
InChIKeyCSHQHQDLRGQGOL-OCESARCHSA-N
XLogP2.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159341486
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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 158412061
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 157402429
5-[(1S,2S)-2-[ethyl(methyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158638504
5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 160974753
5-[2-(3-hydroxy-3-methylazetidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158363388
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848
3-[3-oxo-6-[2-(3-propan-2-yloxyazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296654
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 147281041) is 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(OCC)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is CSHQHQDLRGQGOL-OCESARCHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-31-19-14-27(15-19)21-6-4-5-7-23(21)32-18-9-10-20-17(12-18)13-28(25(20)30)22-11-8-16(2)26-24(22)29/h9-10,12,19,21-23H,2-8,11,13-15H2,1H3,(H,26,29)/t21-,22?,23+/m0/s1.
What are the key properties of 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 439.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 147281041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).