3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C17H17NO2S — CID 171974402

IUPAC3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3cccc4cnccc34)CC1CCC2
InChIInChI=1S/C17H17NO2S/c19-21(20)14-4-2-5-15(21)10-13(9-14)16-6-1-3-12-11-18-8-7-17(12)16/h1,3,6-9,11,14-15H,2,4-5,10H2
InChIKeyIWHQYBQEGKDZPF-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.36
Rot. Bonds1

About 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171974402) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171974402
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3cccc4cnccc34)CC1CCC2
InChIInChI=1S/C17H17NO2S/c19-21(20)14-4-2-5-15(21)10-13(9-14)16-6-1-3-12-11-18-8-7-17(12)16/h1,3,6-9,11,14-15H,2,4-5,10H2
InChIKeyIWHQYBQEGKDZPF-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-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974587
5-(1,2,3,6-tetrahydropyridin-4-yl)isoquinoline
CID 62813158
5-pyrimidin-5-ylisoquinoline
CID 141337488
5-(3-bromocyclohexyl)isoquinoline
CID 64507153
4-isoquinolin-5-ylcyclohexan-1-one
CID 83262300
2-isoquinolin-5-ylbenzamide
CID 39817654
2-isoquinolin-5-ylaniline
CID 62812627
3-isoquinolin-5-ylbenzaldehyde
CID 62812454
cyclopropyl-(5-isoquinolin-5-ylthiophen-2-yl)methanone
CID 43808672
5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline
CID 80947514
5-isoquinolin-5-ylthiophene-2-carbaldehyde
CID 43808666

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171974402) is 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is O=S1(=O)C2C=C(c3cccc4cnccc34)CC1CCC2.
What is the InChIKey of 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is IWHQYBQEGKDZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-21(20)14-4-2-5-15(21)10-13(9-14)16-6-1-3-12-11-18-8-7-17(12)16/h1,3,6-9,11,14-15H,2,4-5,10H2.
What are the key properties of 3-isoquinolin-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-isoquinolin-5-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-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171974402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).