1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one

C29H31NO2S — CID 19795920

IUPAC1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C12CCC(CC1)CNC2
InChIInChI=1S/C29H31NO2S/c31-27(29-14-11-21(12-15-29)19-30-20-29)13-16-33-24-17-25(22-7-3-1-4-8-22)28(32)26(18-24)23-9-5-2-6-10-23/h1-10,17-18,21,30,32H,11-16,19-20H2
InChIKeyIUPMWNJPHCDNEH-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.56
Rot. Bonds7

About 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one

1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one (PubChem CID 19795920) has the molecular formula C29H31NO2S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one
PubChem CID19795920
Molecular FormulaC29H31NO2S
Molecular Weight457.64 g/mol
Exact Mass457.21
IUPAC Name1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one
SMILESO=C(CCSc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C12CCC(CC1)CNC2
InChIInChI=1S/C29H31NO2S/c31-27(29-14-11-21(12-15-29)19-30-20-29)13-16-33-24-17-25(22-7-3-1-4-8-22)28(32)26(18-24)23-9-5-2-6-10-23/h1-10,17-18,21,30,32H,11-16,19-20H2
InChIKeyIUPMWNJPHCDNEH-UHFFFAOYSA-N
XLogP6.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one (CID 19795920) is 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one is O=C(CCSc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C12CCC(CC1)CNC2.
What is the InChIKey of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one?
The InChIKey is IUPMWNJPHCDNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2S/c31-27(29-14-11-21(12-15-29)19-30-20-29)13-16-33-24-17-25(22-7-3-1-4-8-22)28(32)26(18-24)23-9-5-2-6-10-23/h1-10,17-18,21,30,32H,11-16,19-20H2.
What are the key properties of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one?
1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one has a molecular weight of 457.64 g/mol, XLogP of 6.56, 7 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-(4-hydroxy-3,5-diphenylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 19795920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).