3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

C38H36N12 — CID 158415535

IUPAC3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2ccccn2)C1.N#Cc1nccnc1N1CCN2[C@H](CC[C@H]2C#Cc2ccccn2)C1
InChIInChI=1S/2C19H18N6/c2*20-13-18-19(23-10-9-22-18)24-11-12-25-16(6-7-17(25)14-24)5-4-15-3-1-2-8-21-15/h2*1-3,8-10,16-17H,6-7,11-12,14H2/t2*16-,17-/m10/s1
InChIKeyGZVQOHZVNFDYJO-TYDMEHBZSA-N
MW660.79 g/mol
LogP2.90
Rot. Bonds2

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

3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (PubChem CID 158415535) has the molecular formula C38H36N12 and a molecular weight of 660.79 g/mol. Its IUPAC name is 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
PubChem CID158415535
Molecular FormulaC38H36N12
Molecular Weight660.79 g/mol
Exact Mass660.32
IUPAC Name3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2ccccn2)C1.N#Cc1nccnc1N1CCN2[C@H](CC[C@H]2C#Cc2ccccn2)C1
InChIInChI=1S/2C19H18N6/c2*20-13-18-19(23-10-9-22-18)24-11-12-25-16(6-7-17(25)14-24)5-4-15-3-1-2-8-21-15/h2*1-3,8-10,16-17H,6-7,11-12,14H2/t2*16-,17-/m10/s1
InChIKeyGZVQOHZVNFDYJO-TYDMEHBZSA-N
XLogP2.90
TPSA137.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-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-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (CID 158415535) is 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-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-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2C#Cc2ccccn2)C1.N#Cc1nccnc1N1CCN2[C@H](CC[C@H]2C#Cc2ccccn2)C1.
What is the InChIKey of 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The InChIKey is GZVQOHZVNFDYJO-TYDMEHBZSA-N. The full InChI is InChI=1S/2C19H18N6/c2*20-13-18-19(23-10-9-22-18)24-11-12-25-16(6-7-17(25)14-24)5-4-15-3-1-2-8-21-15/h2*1-3,8-10,16-17H,6-7,11-12,14H2/t2*16-,17-/m10/s1.
What are the key properties of 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile has a molecular weight of 660.79 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,8aR)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-(2-pyridin-2-ylethynyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 158415535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).