2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one

C24H31N3O4 — CID 157402429

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(OC4CCCCC4N4CCOCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H31N3O4/c1-16-6-9-21(23(28)25-16)27-15-17-14-18(7-8-19(17)24(27)29)31-22-5-3-2-4-20(22)26-10-12-30-13-11-26/h7-8,14,20-22H,1-6,9-13,15H2,(H,25,28)
InChIKeyBNICZGZOXWBUIX-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.46
Rot. Bonds4

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one (PubChem CID 157402429) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
PubChem CID157402429
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(OC4CCCCC4N4CCOCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H31N3O4/c1-16-6-9-21(23(28)25-16)27-15-17-14-18(7-8-19(17)24(27)29)31-22-5-3-2-4-20(22)26-10-12-30-13-11-26/h7-8,14,20-22H,1-6,9-13,15H2,(H,25,28)
InChIKeyBNICZGZOXWBUIX-UHFFFAOYSA-N
XLogP2.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 158412061
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-thiomorpholin-4-ylcyclopentyl]oxy-3H-isoindol-1-one
CID 160830895
3-[6-[(1S,2R)-2-(1,4-oxazepan-4-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149098093
5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158244255
3-[6-[2-(azetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;oxane
CID 166469916
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,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 147281041
5-[(1R,2R)-2-(3,3-dimethylpiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158074884
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
3-[3-oxo-6-[(1R)-2-pyrrolidin-1-ylcyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146784178

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one (CID 157402429) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OC4CCCCC4N4CCOCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one?
The InChIKey is BNICZGZOXWBUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-6-9-21(23(28)25-16)27-15-17-14-18(7-8-19(17)24(27)29)31-22-5-3-2-4-20(22)26-10-12-30-13-11-26/h7-8,14,20-22H,1-6,9-13,15H2,(H,25,28).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one has a molecular weight of 425.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one is sourced from PubChem (CID 157402429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).