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

C12H17N3O2 — CID 68602820

IUPAC2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3NCCCC32)no1
InChIInChI=1S/C12H17N3O2/c1-8-7-10(14-17-8)12(16)15-6-4-9-11(15)3-2-5-13-9/h7,9,11,13H,2-6H2,1H3
InChIKeyJUCQGNFSDHNUAQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.95
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 68602820) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID68602820
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3NCCCC32)no1
InChIInChI=1S/C12H17N3O2/c1-8-7-10(14-17-8)12(16)15-6-4-9-11(15)3-2-5-13-9/h7,9,11,13H,2-6H2,1H3
InChIKeyJUCQGNFSDHNUAQ-UHFFFAOYSA-N
XLogP0.95
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-4-yl)methanone
CID 68603200
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone
CID 68601576
[(3aS,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 125210118
[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129447811
(2-methyl-1,3-thiazol-4-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 65198464
[(3aR,6aS)-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97458871
(5-methyl-1,2-oxazol-3-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428158
[2-(aminomethyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 119633410
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 53001446
[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124575473
(2-pyrrolidin-2-ylpyrrolidin-1-yl)-(thiadiazol-4-yl)methanone
CID 65216007
[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 50809277

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone (CID 68602820) is 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCC3NCCCC32)no1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is JUCQGNFSDHNUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-7-10(14-17-8)12(16)15-6-4-9-11(15)3-2-5-13-9/h7,9,11,13H,2-6H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 68602820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).