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

C11H16N4O2 — CID 102679809

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)no1
InChIInChI=1S/C11H16N4O2/c1-7-13-10(14-17-7)11(16)15-5-8-3-2-4-12-9(8)6-15/h8-9,12H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeyABPAZFJAEPTRHG-DTWKUNHWSA-N
MW236.27 g/mol
LogP0.20
Rot. Bonds1

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 102679809) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone
PubChem CID102679809
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)no1
InChIInChI=1S/C11H16N4O2/c1-7-13-10(14-17-7)11(16)15-5-8-3-2-4-12-9(8)6-15/h8-9,12H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeyABPAZFJAEPTRHG-DTWKUNHWSA-N
XLogP0.20
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone (CID 102679809) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone is Cc1nc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)no1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone?
The InChIKey is ABPAZFJAEPTRHG-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-7-13-10(14-17-7)11(16)15-5-8-3-2-4-12-9(8)6-15/h8-9,12H,2-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 236.27 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 102679809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).