2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C16H18N4O — CID 82856125

IUPAC2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1CCN3C(=O)CCC3C1)CCC2
InChIInChI=1S/C16H18N4O/c17-9-12-8-11-2-1-3-14(11)18-16(12)19-6-7-20-13(10-19)4-5-15(20)21/h8,13H,1-7,10H2
InChIKeyWJJFGHOVGSJXSY-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.25
Rot. Bonds1

About 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 82856125) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID82856125
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1CCN3C(=O)CCC3C1)CCC2
InChIInChI=1S/C16H18N4O/c17-9-12-8-11-2-1-3-14(11)18-16(12)19-6-7-20-13(10-19)4-5-15(20)21/h8,13H,1-7,10H2
InChIKeyWJJFGHOVGSJXSY-UHFFFAOYSA-N
XLogP1.25
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 82856125) is 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1N1CCN3C(=O)CCC3C1)CCC2.
What is the InChIKey of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is WJJFGHOVGSJXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-9-12-8-11-2-1-3-14(11)18-16(12)19-6-7-20-13(10-19)4-5-15(20)21/h8,13H,1-7,10H2.
What are the key properties of 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 82856125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).