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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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).