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

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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).