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

C12H16N2O2 — CID 68603982

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCC2CNCC21
InChIInChI=1S/C12H16N2O2/c15-12(10-3-5-16-8-10)14-4-1-2-9-6-13-7-11(9)14/h3,5,8-9,11,13H,1-2,4,6-7H2
InChIKeyHWQMIBVAERRJIG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.10
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone (PubChem CID 68603982) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
PubChem CID68603982
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCC2CNCC21
InChIInChI=1S/C12H16N2O2/c15-12(10-3-5-16-8-10)14-4-1-2-9-6-13-7-11(9)14/h3,5,8-9,11,13H,1-2,4,6-7H2
InChIKeyHWQMIBVAERRJIG-UHFFFAOYSA-N
XLogP1.10
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(furan-3-yl)methanone
CID 43594630
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
CID 102679149
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68600468
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211
[2-(chloromethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 63394223
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone (CID 68603982) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone is O=C(c1ccoc1)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone?
The InChIKey is HWQMIBVAERRJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(10-3-5-16-8-10)14-4-1-2-9-6-13-7-11(9)14/h3,5,8-9,11,13H,1-2,4,6-7H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone has a molecular weight of 220.27 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone is sourced from PubChem (CID 68603982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).