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

C16H20N4O — CID 102682855

IUPAC2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CN3C[C@@H]4CCCN[C@@H]4C3)o2)cc1
InChIInChI=1S/C16H20N4O/c1-2-5-12(6-3-1)16-19-18-15(21-16)11-20-9-13-7-4-8-17-14(13)10-20/h1-3,5-6,13-14,17H,4,7-11H2/t13-,14+/m0/s1
InChIKeyFGBITOGYODENJJ-UONOGXRCSA-N
MW284.36 g/mol
LogP1.92
Rot. Bonds3

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

2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 102682855) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID102682855
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CN3C[C@@H]4CCCN[C@@H]4C3)o2)cc1
InChIInChI=1S/C16H20N4O/c1-2-5-12(6-3-1)16-19-18-15(21-16)11-20-9-13-7-4-8-17-14(13)10-20/h1-3,5-6,13-14,17H,4,7-11H2/t13-,14+/m0/s1
InChIKeyFGBITOGYODENJJ-UONOGXRCSA-N
XLogP1.92
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244
(3aR,7aS)-5-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138377740
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
2-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643022
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
4-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-ol
CID 103898404
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 133138226
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 11931900

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 102682855) is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(CN3C[C@@H]4CCCN[C@@H]4C3)o2)cc1.
What is the InChIKey of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FGBITOGYODENJJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-5-12(6-3-1)16-19-18-15(21-16)11-20-9-13-7-4-8-17-14(13)10-20/h1-3,5-6,13-14,17H,4,7-11H2/t13-,14+/m0/s1.
What are the key properties of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 284.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 102682855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).