2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone

C12H15N3O — CID 68603942

IUPAC2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone
SMILESO=C(c1ccncc1)N1CCC2NCCC21
InChIInChI=1S/C12H15N3O/c16-12(9-1-5-13-6-2-9)15-8-4-10-11(15)3-7-14-10/h1-2,5-6,10-11,14H,3-4,7-8H2
InChIKeyUTOQHDQBPDHPCV-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.66
Rot. Bonds1

About 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone

2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone (PubChem CID 68603942) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone.

Molecular Properties

Compound Name2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone
PubChem CID68603942
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone
SMILESO=C(c1ccncc1)N1CCC2NCCC21
InChIInChI=1S/C12H15N3O/c16-12(9-1-5-13-6-2-9)15-8-4-10-11(15)3-7-14-10/h1-2,5-6,10-11,14H,3-4,7-8H2
InChIKeyUTOQHDQBPDHPCV-UHFFFAOYSA-N
XLogP0.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl-(3-chlorofuran-2-yl)methanone
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CID 156612103
[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridin-4-ylmethanone
CID 97378610
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(2-ethylpyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 84514744
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
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[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
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
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone?
The IUPAC name of 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone (CID 68603942) is 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone.
What is the SMILES notation for 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone?
The canonical SMILES for 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone is O=C(c1ccncc1)N1CCC2NCCC21.
What is the InChIKey of 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone?
The InChIKey is UTOQHDQBPDHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c16-12(9-1-5-13-6-2-9)15-8-4-10-11(15)3-7-14-10/h1-2,5-6,10-11,14H,3-4,7-8H2.
What are the key properties of 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone?
2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone has a molecular weight of 217.27 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone is sourced from PubChem (CID 68603942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).