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

C40H34N14 — CID 158887584

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

3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (PubChem CID 158887584) has the molecular formula C40H34N14 and a molecular weight of 710.81 g/mol. Its IUPAC name is 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
• PubChem CID: 158887584
• Molecular Formula: C40H34N14
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.31
• IUPAC Name: 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
• SMILES: N#Cc1cccc(C#C[C@@H]2CC[C@@H]3CN(c4nccnc4C#N)CCN32)n1.N#Cc1cccc(C#C[C@H]2CC[C@H]3CN(c4nccnc4C#N)CCN32)n1
• InChI: InChI=1S/2C20H17N7/c2*21-12-16-3-1-2-15(25-16)4-5-17-6-7-18-14-26(10-11-27(17)18)20-19(13-22)23-8-9-24-20/h2*1-3,8-9,17-18H,6-7,10-11,14H2/t2*17-,18-/m10/s1
• InChIKey: JDVCFBIQSFJIMI-PTQCACIQSA-N
• XLogP: 2.64
• TPSA: 185.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-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-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (CID 158887584) is 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-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-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-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-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is N#Cc1cccc(C#C[C@@H]2CC[C@@H]3CN(c4nccnc4C#N)CCN32)n1.N#Cc1cccc(C#C[C@H]2CC[C@H]3CN(c4nccnc4C#N)CCN32)n1.

What is the InChIKey of 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?

The InChIKey is JDVCFBIQSFJIMI-PTQCACIQSA-N. The full InChI is InChI=1S/2C20H17N7/c2*21-12-16-3-1-2-15(25-16)4-5-17-6-7-18-14-26(10-11-27(17)18)20-19(13-22)23-8-9-24-20/h2*1-3,8-9,17-18H,6-7,10-11,14H2/t2*17-,18-/m10/s1.

What are the key properties of 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?

3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile has a molecular weight of 710.81 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,8aR)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile;3-[(6R,8aS)-6-[2-(6-cyano-2-pyridinyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 158887584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).