5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile

C12H15N5 — CID 102683740

IUPAC5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C12H15N5/c13-4-10-5-16-12(6-15-10)17-7-9-2-1-3-14-11(9)8-17/h5-6,9,11,14H,1-3,7-8H2/t9-,11+/m0/s1
InChIKeyKPDZBXVUPYFRDN-GXSJLCMTSA-N
MW229.29 g/mol
LogP0.54
Rot. Bonds1

About 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile

5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile (PubChem CID 102683740) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile
PubChem CID102683740
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C12H15N5/c13-4-10-5-16-12(6-15-10)17-7-9-2-1-3-14-11(9)8-17/h5-6,9,11,14H,1-3,7-8H2/t9-,11+/m0/s1
InChIKeyKPDZBXVUPYFRDN-GXSJLCMTSA-N
XLogP0.54
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile (CID 102683740) is 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile is N#Cc1cnc(N2C[C@@H]3CCCN[C@@H]3C2)cn1.
What is the InChIKey of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile?
The InChIKey is KPDZBXVUPYFRDN-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H15N5/c13-4-10-5-16-12(6-15-10)17-7-9-2-1-3-14-11(9)8-17/h5-6,9,11,14H,1-3,7-8H2/t9-,11+/m0/s1.
What are the key properties of 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile?
5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile has a molecular weight of 229.29 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 102683740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).