5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one

C25H31N3O — CID 51347514

IUPAC5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one
SMILESCN1CCN(C23CNC(=O)C(C(c4ccccc4)C2)C(c2ccccc2)C3)CC1
InChIInChI=1S/C25H31N3O/c1-27-12-14-28(15-13-27)25-16-21(19-8-4-2-5-9-19)23(24(29)26-18-25)22(17-25)20-10-6-3-7-11-20/h2-11,21-23H,12-18H2,1H3,(H,26,29)
InChIKeyAEKGXCSFBKRJPM-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.08
Rot. Bonds3

About 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one

5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one (PubChem CID 51347514) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one
PubChem CID51347514
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one
SMILESCN1CCN(C23CNC(=O)C(C(c4ccccc4)C2)C(c2ccccc2)C3)CC1
InChIInChI=1S/C25H31N3O/c1-27-12-14-28(15-13-27)25-16-21(19-8-4-2-5-9-19)23(24(29)26-18-25)22(17-25)20-10-6-3-7-11-20/h2-11,21-23H,12-18H2,1H3,(H,26,29)
InChIKeyAEKGXCSFBKRJPM-UHFFFAOYSA-N
XLogP3.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one (CID 51347514) is 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one is CN1CCN(C23CNC(=O)C(C(c4ccccc4)C2)C(c2ccccc2)C3)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one?
The InChIKey is AEKGXCSFBKRJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-27-12-14-28(15-13-27)25-16-21(19-8-4-2-5-9-19)23(24(29)26-18-25)22(17-25)20-10-6-3-7-11-20/h2-11,21-23H,12-18H2,1H3,(H,26,29).
What are the key properties of 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one?
5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one has a molecular weight of 389.54 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one is sourced from PubChem (CID 51347514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).