2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one

C20H28N4O — CID 68902126

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCN1CCN(c2ccc3c(c2)CN(C2CN4CCC2CC4)C3=O)CC1
InChIInChI=1S/C20H28N4O/c1-21-8-10-23(11-9-21)17-2-3-18-16(12-17)13-24(20(18)25)19-14-22-6-4-15(19)5-7-22/h2-3,12,15,19H,4-11,13-14H2,1H3
InChIKeyUWOLIVNQEGWHTA-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.49
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one

2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 68902126) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID68902126
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCN1CCN(c2ccc3c(c2)CN(C2CN4CCC2CC4)C3=O)CC1
InChIInChI=1S/C20H28N4O/c1-21-8-10-23(11-9-21)17-2-3-18-16(12-17)13-24(20(18)25)19-14-22-6-4-15(19)5-7-22/h2-3,12,15,19H,4-11,13-14H2,1H3
InChIKeyUWOLIVNQEGWHTA-UHFFFAOYSA-N
XLogP1.49
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 21129747
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
CID 163212941
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one
CID 68905863
tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 171785570
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (CID 68902126) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is CN1CCN(c2ccc3c(c2)CN(C2CN4CCC2CC4)C3=O)CC1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is UWOLIVNQEGWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-21-8-10-23(11-9-21)17-2-3-18-16(12-17)13-24(20(18)25)19-14-22-6-4-15(19)5-7-22/h2-3,12,15,19H,4-11,13-14H2,1H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 340.47 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 68902126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).