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

C33H47N5O — CID 57397609

IUPAC3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one
SMILESCN1CCN(CCC(=O)N2CCC3(N4CCN(C)CC4)CC(c4ccccc4)C2C(c2ccccc2)C3)CC1
InChIInChI=1S/C33H47N5O/c1-34-17-21-36(22-18-34)15-13-31(39)38-16-14-33(37-23-19-35(2)20-24-37)25-29(27-9-5-3-6-10-27)32(38)30(26-33)28-11-7-4-8-12-28/h3-12,29-30,32H,13-26H2,1-2H3
InChIKeyYPLFYXYOKQRRAG-UHFFFAOYSA-N
MW529.77 g/mol
LogP3.57
Rot. Bonds6

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

3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one (PubChem CID 57397609) has the molecular formula C33H47N5O and a molecular weight of 529.77 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one
PubChem CID57397609
Molecular FormulaC33H47N5O
Molecular Weight529.77 g/mol
Exact Mass529.38
IUPAC Name3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one
SMILESCN1CCN(CCC(=O)N2CCC3(N4CCN(C)CC4)CC(c4ccccc4)C2C(c2ccccc2)C3)CC1
InChIInChI=1S/C33H47N5O/c1-34-17-21-36(22-18-34)15-13-31(39)38-16-14-33(37-23-19-35(2)20-24-37)25-29(27-9-5-3-6-10-27)32(38)30(26-33)28-11-7-4-8-12-28/h3-12,29-30,32H,13-26H2,1-2H3
InChIKeyYPLFYXYOKQRRAG-UHFFFAOYSA-N
XLogP3.57
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one (CID 57397609) is 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one is CN1CCN(CCC(=O)N2CCC3(N4CCN(C)CC4)CC(c4ccccc4)C2C(c2ccccc2)C3)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one?
The InChIKey is YPLFYXYOKQRRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O/c1-34-17-21-36(22-18-34)15-13-31(39)38-16-14-33(37-23-19-35(2)20-24-37)25-29(27-9-5-3-6-10-27)32(38)30(26-33)28-11-7-4-8-12-28/h3-12,29-30,32H,13-26H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one?
3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one has a molecular weight of 529.77 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-[5-(4-methylpiperazin-1-yl)-7,8-diphenyl-2-azabicyclo[3.2.2]nonan-2-yl]propan-1-one is sourced from PubChem (CID 57397609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).