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

C12H15N3O — CID 24945296

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone
SMILESO=C(c1ccncc1)N1CC2CNCC2C1
InChIInChI=1S/C12H15N3O/c16-12(9-1-3-13-4-2-9)15-7-10-5-14-6-11(10)8-15/h1-4,10-11,14H,5-8H2
InChIKeyHZQBHNQELXWIPY-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.37
Rot. Bonds1

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

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone (PubChem CID 24945296) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone
PubChem CID24945296
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone
SMILESO=C(c1ccncc1)N1CC2CNCC2C1
InChIInChI=1S/C12H15N3O/c16-12(9-1-3-13-4-2-9)15-7-10-5-14-6-11(10)8-15/h1-4,10-11,14H,5-8H2
InChIKeyHZQBHNQELXWIPY-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone (CID 24945296) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone is O=C(c1ccncc1)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone?
The InChIKey is HZQBHNQELXWIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c16-12(9-1-3-13-4-2-9)15-7-10-5-14-6-11(10)8-15/h1-4,10-11,14H,5-8H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone has a molecular weight of 217.27 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridin-4-yl)methanone is sourced from PubChem (CID 24945296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).