4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one

C15H23N3O3 — CID 127983336

IUPAC4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC(=O)N2CC3C4CCC(O4)C3C2)CC1=O
InChIInChI=1S/C15H23N3O3/c1-16-4-5-17(8-14(16)19)9-15(20)18-6-10-11(7-18)13-3-2-12(10)21-13/h10-13H,2-9H2,1H3
InChIKeyCYBGJSXZBCCIBC-UHFFFAOYSA-N
MW293.37 g/mol
LogP-0.60
Rot. Bonds2

About 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one

4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one (PubChem CID 127983336) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one
PubChem CID127983336
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC(=O)N2CC3C4CCC(O4)C3C2)CC1=O
InChIInChI=1S/C15H23N3O3/c1-16-4-5-17(8-14(16)19)9-15(20)18-6-10-11(7-18)13-3-2-12(10)21-13/h10-13H,2-9H2,1H3
InChIKeyCYBGJSXZBCCIBC-UHFFFAOYSA-N
XLogP-0.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-2-one
CID 127979460
2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
CID 55263568
4-[2-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
CID 72905468
4-(2-cyclohexyl-2-oxoethyl)-1-methylpiperazin-2-one
CID 104750864
ethyl 2-(4-methyl-3-oxopiperazin-1-yl)acetate
CID 64693243
N-ethyl-2-(4-methyl-3-oxopiperazin-1-yl)acetamide
CID 166062321
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
CID 119803653
1-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)piperazin-2-one
CID 64693847
1-methyl-4-propanoylpiperazin-2-one
CID 64693548
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 122572871

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one (CID 127983336) is 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one is CN1CCN(CC(=O)N2CC3C4CCC(O4)C3C2)CC1=O.
What is the InChIKey of 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one?
The InChIKey is CYBGJSXZBCCIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-16-4-5-17(8-14(16)19)9-15(20)18-6-10-11(7-18)13-3-2-12(10)21-13/h10-13H,2-9H2,1H3.
What are the key properties of 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one?
4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one has a molecular weight of 293.37 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-oxoethyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 127983336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).