3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C17H17NO2S — CID 171974398

IUPAC3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3nccc4ccccc34)CC1CCC2
InChIInChI=1S/C17H17NO2S/c19-21(20)14-5-3-6-15(21)11-13(10-14)17-16-7-2-1-4-12(16)8-9-18-17/h1-2,4,7-10,14-15H,3,5-6,11H2
InChIKeyAOURQSQNRCDKPW-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.36
Rot. Bonds1

About 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171974398) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171974398
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3nccc4ccccc34)CC1CCC2
InChIInChI=1S/C17H17NO2S/c19-21(20)14-5-3-6-15(21)11-13(10-14)17-16-7-2-1-4-12(16)8-9-18-17/h1-2,4,7-10,14-15H,3,5-6,11H2
InChIKeyAOURQSQNRCDKPW-UHFFFAOYSA-N
XLogP3.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974406
3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974402
3-imidazo[1,2-a]pyridin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974714
3-quinoxalin-6-yl-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171974711
3-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
CID 126840136
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171971788
5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole
CID 174556006
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 63950495
1-cycloundecylisoquinoline
CID 137392148
tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
CID 171972607
2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92576727

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171974398) is 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is O=S1(=O)C2C=C(c3nccc4ccccc34)CC1CCC2.
What is the InChIKey of 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is AOURQSQNRCDKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-21(20)14-5-3-6-15(21)11-13(10-14)17-16-7-2-1-4-12(16)8-9-18-17/h1-2,4,7-10,14-15H,3,5-6,11H2.
What are the key properties of 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 299.39 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171974398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).