1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one

C25H39NO2S — CID 19771750

IUPAC1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one
SMILESCC(C)(C)c1cc(SCCC(=O)C23CCC(CC2)CNC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H39NO2S/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)29-12-9-21(27)25-10-7-17(8-11-25)15-26-16-25/h13-14,17,26,28H,7-12,15-16H2,1-6H3
InChIKeyWJLWMKQYUSMAOH-UHFFFAOYSA-N
MW417.66 g/mol
LogP5.82
Rot. Bonds5

About 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one

1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one (PubChem CID 19771750) has the molecular formula C25H39NO2S and a molecular weight of 417.66 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one
PubChem CID19771750
Molecular FormulaC25H39NO2S
Molecular Weight417.66 g/mol
Exact Mass417.27
IUPAC Name1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one
SMILESCC(C)(C)c1cc(SCCC(=O)C23CCC(CC2)CNC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H39NO2S/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)29-12-9-21(27)25-10-7-17(8-11-25)15-26-16-25/h13-14,17,26,28H,7-12,15-16H2,1-6H3
InChIKeyWJLWMKQYUSMAOH-UHFFFAOYSA-N
XLogP5.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one 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 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one (CID 19771750) is 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one is CC(C)(C)c1cc(SCCC(=O)C23CCC(CC2)CNC3)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one?
The InChIKey is WJLWMKQYUSMAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2S/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)29-12-9-21(27)25-10-7-17(8-11-25)15-26-16-25/h13-14,17,26,28H,7-12,15-16H2,1-6H3.
What are the key properties of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one?
1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one has a molecular weight of 417.66 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 19771750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).