3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile

C16H17N3 — CID 69251074

IUPAC3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#C[C@H]2CC[C@H]3CNCCN32)c1
InChIInChI=1S/C16H17N3/c17-11-14-3-1-2-13(10-14)4-5-15-6-7-16-12-18-8-9-19(15)16/h1-3,10,15-16,18H,6-9,12H2/t15-,16-/m0/s1
InChIKeyNVYHSFRIHZPEQI-HOTGVXAUSA-N
MW251.33 g/mol
LogP1.35
Rot. Bonds

About 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile

3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile (PubChem CID 69251074) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile
PubChem CID69251074
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#C[C@H]2CC[C@H]3CNCCN32)c1
InChIInChI=1S/C16H17N3/c17-11-14-3-1-2-13(10-14)4-5-15-6-7-16-12-18-8-9-19(15)16/h1-3,10,15-16,18H,6-9,12H2/t15-,16-/m0/s1
InChIKeyNVYHSFRIHZPEQI-HOTGVXAUSA-N
XLogP1.35
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile (CID 69251074) is 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile is N#Cc1cccc(C#C[C@H]2CC[C@H]3CNCCN32)c1.
What is the InChIKey of 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile?
The InChIKey is NVYHSFRIHZPEQI-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17N3/c17-11-14-3-1-2-13(10-14)4-5-15-6-7-16-12-18-8-9-19(15)16/h1-3,10,15-16,18H,6-9,12H2/t15-,16-/m0/s1.
What are the key properties of 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile?
3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile is sourced from PubChem (CID 69251074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).