5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline

C14H15N3O2S — CID 126511189

IUPAC5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CC2CNC2C1
InChIInChI=1S/C14H15N3O2S/c18-20(19,17-8-11-7-16-13(11)9-17)14-3-1-2-10-6-15-5-4-12(10)14/h1-6,11,13,16H,7-9H2
InChIKeyQCNPXAAVGQIRFZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.83
Rot. Bonds2

About 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline

5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline (PubChem CID 126511189) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline.

Molecular Properties

Compound Name5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
PubChem CID126511189
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
SMILESO=S(=O)(c1cccc2cnccc12)N1CC2CNC2C1
InChIInChI=1S/C14H15N3O2S/c18-20(19,17-8-11-7-16-13(11)9-17)14-3-1-2-10-6-15-5-4-12(10)14/h1-6,11,13,16H,7-9H2
InChIKeyQCNPXAAVGQIRFZ-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
5-(2,5-dimethylpiperazin-1-yl)sulfonylisoquinoline
CID 13229178
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride
CID 45158564
5-(2,6-dimethylpiperazin-1-yl)sulfonylisoquinoline
CID 63909819
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline
CID 169128392
3-isoquinolin-5-ylsulfonyl-3-azabicyclo[3.2.0]heptan-1-amine
CID 118488054
5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393189
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline?
The IUPAC name of 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline (CID 126511189) is 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline.
What is the SMILES notation for 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline?
The canonical SMILES for 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline is O=S(=O)(c1cccc2cnccc12)N1CC2CNC2C1.
What is the InChIKey of 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline?
The InChIKey is QCNPXAAVGQIRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-20(19,17-8-11-7-16-13(11)9-17)14-3-1-2-10-6-15-5-4-12(10)14/h1-6,11,13,16H,7-9H2.
What are the key properties of 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline?
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline has a molecular weight of 289.36 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline is sourced from PubChem (CID 126511189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).