6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline

C14H15N3O2S — CID 166304073

IUPAC6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline
SMILESO=S(=O)(c1ccc2cnccc2c1)N1CC2CC(C1)N2
InChIInChI=1S/C14H15N3O2S/c18-20(19,17-8-12-6-13(9-17)16-12)14-2-1-11-7-15-4-3-10(11)5-14/h1-5,7,12-13,16H,6,8-9H2
InChIKeyLOPPIJMHTJPAQM-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.97
Rot. Bonds2

About 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline

6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline (PubChem CID 166304073) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline.

Molecular Properties

Compound Name6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline
PubChem CID166304073
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline
SMILESO=S(=O)(c1ccc2cnccc2c1)N1CC2CC(C1)N2
InChIInChI=1S/C14H15N3O2S/c18-20(19,17-8-12-6-13(9-17)16-12)14-2-1-11-7-15-4-3-10(11)5-14/h1-5,7,12-13,16H,6,8-9H2
InChIKeyLOPPIJMHTJPAQM-UHFFFAOYSA-N
XLogP0.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-isoquinolin-6-ylsulfonylpyrrolidin-3-amine;dihydrochloride
CID 66727171
1-isoquinolin-6-ylsulfonyl-4,4-dimethylpyrrolidin-3-amine
CID 155960073
6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
CID 66727163
6-[(2-methyl-1,5-diazocan-1-yl)sulfonyl]isoquinoline
CID 66726669
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
6-(aminosulfonimidoyl)isoquinoline
CID 146570705
6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727195
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrazine
CID 18144515
6-[(2-ethyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 66727121
6-[[(2S)-2-(fluoromethyl)-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727317
2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
CID 149052373
isoquinoline-7-sulfonyl chloride
CID 22994526

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline?
The IUPAC name of 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline (CID 166304073) is 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline.
What is the SMILES notation for 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline?
The canonical SMILES for 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline is O=S(=O)(c1ccc2cnccc2c1)N1CC2CC(C1)N2.
What is the InChIKey of 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline?
The InChIKey is LOPPIJMHTJPAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-20(19,17-8-12-6-13(9-17)16-12)14-2-1-11-7-15-4-3-10(11)5-14/h1-5,7,12-13,16H,6,8-9H2.
What are the key properties of 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline?
6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline has a molecular weight of 289.36 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline is sourced from PubChem (CID 166304073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).