3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

C13H17N5O — CID 58812242

IUPAC3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2[C@@H](CO)CC[C@H]2C1
InChIInChI=1S/C13H17N5O/c14-7-12-13(16-4-3-15-12)17-5-6-18-10(8-17)1-2-11(18)9-19/h3-4,10-11,19H,1-2,5-6,8-9H2/t10-,11+/m0/s1
InChIKeyZZVBCAAUIXCWAS-WDEREUQCSA-N
MW259.31 g/mol
LogP-0.01
Rot. Bonds2

About 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (PubChem CID 58812242) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
PubChem CID58812242
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2[C@@H](CO)CC[C@H]2C1
InChIInChI=1S/C13H17N5O/c14-7-12-13(16-4-3-15-12)17-5-6-18-10(8-17)1-2-11(18)9-19/h3-4,10-11,19H,1-2,5-6,8-9H2/t10-,11+/m0/s1
InChIKeyZZVBCAAUIXCWAS-WDEREUQCSA-N
XLogP-0.01
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (CID 58812242) is 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN2[C@@H](CO)CC[C@H]2C1.
What is the InChIKey of 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The InChIKey is ZZVBCAAUIXCWAS-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17N5O/c14-7-12-13(16-4-3-15-12)17-5-6-18-10(8-17)1-2-11(18)9-19/h3-4,10-11,19H,1-2,5-6,8-9H2/t10-,11+/m0/s1.
What are the key properties of 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aS)-6-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 58812242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).