4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane

C32H46N4 — CID 86579231

IUPAC4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane
SMILESCN1CCN(C23CC(c4ccccc4)C(C(c4ccccc4)C2)N(CCCN2CCCCC2)C3)CC1
InChIInChI=1S/C32H46N4/c1-33-20-22-36(23-21-33)32-24-29(27-12-5-2-6-13-27)31(30(25-32)28-14-7-3-8-15-28)35(26-32)19-11-18-34-16-9-4-10-17-34/h2-3,5-8,12-15,29-31H,4,9-11,16-26H2,1H3
InChIKeyDAYHMPCHUUHOCT-UHFFFAOYSA-N
MW486.75 g/mol
LogP4.89
Rot. Bonds7

About 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane

4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane (PubChem CID 86579231) has the molecular formula C32H46N4 and a molecular weight of 486.75 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane
PubChem CID86579231
Molecular FormulaC32H46N4
Molecular Weight486.75 g/mol
Exact Mass486.37
IUPAC Name4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane
SMILESCN1CCN(C23CC(c4ccccc4)C(C(c4ccccc4)C2)N(CCCN2CCCCC2)C3)CC1
InChIInChI=1S/C32H46N4/c1-33-20-22-36(23-21-33)32-24-29(27-12-5-2-6-13-27)31(30(25-32)28-14-7-3-8-15-28)35(26-32)19-11-18-34-16-9-4-10-17-34/h2-3,5-8,12-15,29-31H,4,9-11,16-26H2,1H3
InChIKeyDAYHMPCHUUHOCT-UHFFFAOYSA-N
XLogP4.89
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.75
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane (CID 86579231) is 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane is CN1CCN(C23CC(c4ccccc4)C(C(c4ccccc4)C2)N(CCCN2CCCCC2)C3)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane?
The InChIKey is DAYHMPCHUUHOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4/c1-33-20-22-36(23-21-33)32-24-29(27-12-5-2-6-13-27)31(30(25-32)28-14-7-3-8-15-28)35(26-32)19-11-18-34-16-9-4-10-17-34/h2-3,5-8,12-15,29-31H,4,9-11,16-26H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane?
4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane has a molecular weight of 486.75 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6,7-diphenyl-2-(3-piperidin-1-ylpropyl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 86579231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).