3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C17H17NO2S — CID 171974406

IUPAC3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3cncc4ccccc34)CC1CCC2
InChIInChI=1S/C17H17NO2S/c19-21(20)14-5-3-6-15(21)9-13(8-14)17-11-18-10-12-4-1-2-7-16(12)17/h1-2,4,7-8,10-11,14-15H,3,5-6,9H2
InChIKeyARIMFGHCBKBWQN-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.36
Rot. Bonds1

About 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171974406) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171974406
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3cncc4ccccc34)CC1CCC2
InChIInChI=1S/C17H17NO2S/c19-21(20)14-5-3-6-15(21)9-13(8-14)17-11-18-10-12-4-1-2-7-16(12)17/h1-2,4,7-8,10-11,14-15H,3,5-6,9H2
InChIKeyARIMFGHCBKBWQN-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-5-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974402
3-isoquinolin-1-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974398
4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
CID 114244199
4-(3-chlorocyclopenten-1-yl)isoquinoline
CID 65176269
4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
CID 18689912
tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969979
4-(1,2,3,6-tetrahydropyridin-4-yl)isoquinoline
CID 63940331
3-isoquinolin-5-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974587
2-isoquinolin-4-ylcyclopentan-1-amine
CID 63938433
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171971788
1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-isoquinolin-4-ylethanone
CID 166249951
tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969880

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171974406) is 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is O=S1(=O)C2C=C(c3cncc4ccccc34)CC1CCC2.
What is the InChIKey of 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is ARIMFGHCBKBWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-21(20)14-5-3-6-15(21)9-13(8-14)17-11-18-10-12-4-1-2-7-16(12)17/h1-2,4,7-8,10-11,14-15H,3,5-6,9H2.
What are the key properties of 3-isoquinolin-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-isoquinolin-4-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-4-yl-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171974406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).