3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C18H21NO3S — CID 171962757

IUPAC3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(C2(O)CC3CCCC(C2)S3(=O)=O)ccc2cccnc12
InChIInChI=1S/C18H21NO3S/c1-12-16(8-7-13-4-3-9-19-17(12)13)18(20)10-14-5-2-6-15(11-18)23(14,21)22/h3-4,7-9,14-15,20H,2,5-6,10-11H2,1H3
InChIKeyLLELANKLBHUIES-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.86
Rot. Bonds1

About 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962757) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962757
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(C2(O)CC3CCCC(C2)S3(=O)=O)ccc2cccnc12
InChIInChI=1S/C18H21NO3S/c1-12-16(8-7-13-4-3-9-19-17(12)13)18(20)10-14-5-2-6-15(11-18)23(14,21)22/h3-4,7-9,14-15,20H,2,5-6,10-11H2,1H3
InChIKeyLLELANKLBHUIES-UHFFFAOYSA-N
XLogP2.86
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

3-(8-methylquinolin-7-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962739
9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962807
tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962752
3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961675
3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171954925
3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961552
3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171960110
3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958030
7,8-dimethylquinoline;ethane
CID 91494918
8,8-dioxo-3-quinoxalin-2-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171956391
3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171954916
3-(4-fluoro-3-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959317

Frequently Asked Questions

What is the IUPAC name of 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171962757) is 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is Cc1c(C2(O)CC3CCCC(C2)S3(=O)=O)ccc2cccnc12.
What is the InChIKey of 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is LLELANKLBHUIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-16(8-7-13-4-3-9-19-17(12)13)18(20)10-14-5-2-6-15(11-18)23(14,21)22/h3-4,7-9,14-15,20H,2,5-6,10-11H2,1H3.
What are the key properties of 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 331.44 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).