1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H20N4O2S — CID 102680710

IUPAC1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1nc(S(=O)(=O)N2CCCC3CNCC32)cn1C
InChIInChI=1S/C12H20N4O2S/c1-9-14-12(8-15(9)2)19(17,18)16-5-3-4-10-6-13-7-11(10)16/h8,10-11,13H,3-7H2,1-2H3
InChIKeyVUYVYRSTHYKTGC-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.10
Rot. Bonds2

About 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102680710) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102680710
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1nc(S(=O)(=O)N2CCCC3CNCC32)cn1C
InChIInChI=1S/C12H20N4O2S/c1-9-14-12(8-15(9)2)19(17,18)16-5-3-4-10-6-13-7-11(10)16/h8,10-11,13H,3-7H2,1-2H3
InChIKeyVUYVYRSTHYKTGC-UHFFFAOYSA-N
XLogP0.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102680710) is 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1nc(S(=O)(=O)N2CCCC3CNCC32)cn1C.
What is the InChIKey of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VUYVYRSTHYKTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9-14-12(8-15(9)2)19(17,18)16-5-3-4-10-6-13-7-11(10)16/h8,10-11,13H,3-7H2,1-2H3.
What are the key properties of 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 284.38 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102680710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).