3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole

C14H18N4OS — CID 102682963

IUPAC3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2nc(CN3C[C@@H]4CCCN[C@@H]4C3)no2)cs1
InChIInChI=1S/C14H18N4OS/c1-2-10-6-18(7-12(10)15-4-1)8-13-16-14(19-17-13)11-3-5-20-9-11/h3,5,9-10,12,15H,1-2,4,6-8H2/t10-,12+/m0/s1
InChIKeyHYTMILBQNRWGEV-CMPLNLGQSA-N
MW290.39 g/mol
LogP1.98
Rot. Bonds3

About 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole

3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 102682963) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID102682963
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESc1cc(-c2nc(CN3C[C@@H]4CCCN[C@@H]4C3)no2)cs1
InChIInChI=1S/C14H18N4OS/c1-2-10-6-18(7-12(10)15-4-1)8-13-16-14(19-17-13)11-3-5-20-9-11/h3,5,9-10,12,15H,1-2,4,6-8H2/t10-,12+/m0/s1
InChIKeyHYTMILBQNRWGEV-CMPLNLGQSA-N
XLogP1.98
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole (CID 102682963) is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole is c1cc(-c2nc(CN3C[C@@H]4CCCN[C@@H]4C3)no2)cs1.
What is the InChIKey of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is HYTMILBQNRWGEV-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-10-6-18(7-12(10)15-4-1)8-13-16-14(19-17-13)11-3-5-20-9-11/h3,5,9-10,12,15H,1-2,4,6-8H2/t10-,12+/m0/s1.
What are the key properties of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 290.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 102682963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).