9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol

C29H28N3O3S+ — CID 74945007

IUPAC9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol
SMILESOc1cccc(SC2C[N+]3(Cc4nnc(C5(O)c6ccccc6-c6ccccc65)o4)CCC2CC3)c1
InChIInChI=1S/C29H27N3O3S/c33-20-6-5-7-21(16-20)36-26-17-32(14-12-19(26)13-15-32)18-27-30-31-28(35-27)29(34)24-10-3-1-8-22(24)23-9-2-4-11-25(23)29/h1-11,16,19,26,34H,12-15,17-18H2/p+1
InChIKeyZUGJQJJKYASTEI-UHFFFAOYSA-O
MW498.63 g/mol
LogP4.94
Rot. Bonds5

About 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol

9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol (PubChem CID 74945007) has the molecular formula C29H28N3O3S+ and a molecular weight of 498.63 g/mol. Its IUPAC name is 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol.

Molecular Properties

Compound Name9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol
PubChem CID74945007
Molecular FormulaC29H28N3O3S+
Molecular Weight498.63 g/mol
Exact Mass498.18
IUPAC Name9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol
SMILESOc1cccc(SC2C[N+]3(Cc4nnc(C5(O)c6ccccc6-c6ccccc65)o4)CCC2CC3)c1
InChIInChI=1S/C29H27N3O3S/c33-20-6-5-7-21(16-20)36-26-17-32(14-12-19(26)13-15-32)18-27-30-31-28(35-27)29(34)24-10-3-1-8-22(24)23-9-2-4-11-25(23)29/h1-11,16,19,26,34H,12-15,17-18H2/p+1
InChIKeyZUGJQJJKYASTEI-UHFFFAOYSA-O
XLogP4.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol?
The IUPAC name of 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol (CID 74945007) is 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol.
What is the SMILES notation for 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol?
The canonical SMILES for 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol is Oc1cccc(SC2C[N+]3(Cc4nnc(C5(O)c6ccccc6-c6ccccc65)o4)CCC2CC3)c1.
What is the InChIKey of 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol?
The InChIKey is ZUGJQJJKYASTEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N3O3S/c33-20-6-5-7-21(16-20)36-26-17-32(14-12-19(26)13-15-32)18-27-30-31-28(35-27)29(34)24-10-3-1-8-22(24)23-9-2-4-11-25(23)29/h1-11,16,19,26,34H,12-15,17-18H2/p+1.
What are the key properties of 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol?
9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol has a molecular weight of 498.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[3-(3-hydroxyphenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]fluoren-9-ol is sourced from PubChem (CID 74945007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).