9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C18H21NO3S — CID 171962807

IUPAC9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(Cc1cccc3cccnc13)C2
InChIInChI=1S/C18H21NO3S/c20-18(11-15-7-2-8-16(12-18)23(15,21)22)10-14-5-1-4-13-6-3-9-19-17(13)14/h1,3-6,9,15-16,20H,2,7-8,10-12H2
InChIKeyHINKCNYPEYSPFN-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.64
Rot. Bonds2

About 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962807) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962807
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(Cc1cccc3cccnc13)C2
InChIInChI=1S/C18H21NO3S/c20-18(11-15-7-2-8-16(12-18)23(15,21)22)10-14-5-1-4-13-6-3-9-19-17(13)14/h1,3-6,9,15-16,20H,2,7-8,10-12H2
InChIKeyHINKCNYPEYSPFN-UHFFFAOYSA-N
XLogP2.64
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962757
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961738
1-(quinolin-8-ylmethyl)cycloheptane-1-carboxylic acid
CID 79423211
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-quinolin-8-ylacetamide
CID 98701498
1-(quinolin-8-ylmethyl)cyclohexan-1-amine
CID 114277682
1-cyclobutyl-N-(quinolin-8-ylmethyl)methanamine
CID 43298300
2-oxo-1-(quinolin-8-ylmethyl)cyclohexane-1-carboxylic acid
CID 103574856
8-(cyclopentyloxymethyl)quinoline
CID 126674909
3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962161
trans-(1R,2R)-2-(2-quinolin-8-ylethylamino)cyclopentan-1-ol
CID 102733860
2-[cyclopentyl(quinolin-8-ylmethyl)amino]ethanol
CID 60912446
3-(quinolin-8-ylmethylamino)cyclohexan-1-ol
CID 43751062

Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171962807) is 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(Cc1cccc3cccnc13)C2.
What is the InChIKey of 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is HINKCNYPEYSPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-18(11-15-7-2-8-16(12-18)23(15,21)22)10-14-5-1-4-13-6-3-9-19-17(13)14/h1,3-6,9,15-16,20H,2,7-8,10-12H2.
What are the key properties of 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 331.44 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).