2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile

C23H21N5 — CID 15942646

IUPAC2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccc(C#C[C@H]2CCC[C@H]3CN(c4ncccc4C#N)CCN32)c1
InChIInChI=1S/C23H21N5/c24-15-19-5-1-4-18(14-19)9-10-21-7-2-8-22-17-27(12-13-28(21)22)23-20(16-25)6-3-11-26-23/h1,3-6,11,14,21-22H,2,7-8,12-13,17H2/t21-,22+/m1/s1
InChIKeyNANZGXWLVGECAD-YADHBBJMSA-N
MW367.46 g/mol
LogP2.92
Rot. Bonds1

About 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile

2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 15942646) has the molecular formula C23H21N5 and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID15942646
Molecular FormulaC23H21N5
Molecular Weight367.46 g/mol
Exact Mass367.18
IUPAC Name2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccc(C#C[C@H]2CCC[C@H]3CN(c4ncccc4C#N)CCN32)c1
InChIInChI=1S/C23H21N5/c24-15-19-5-1-4-18(14-19)9-10-21-7-2-8-22-17-27(12-13-28(21)22)23-20(16-25)6-3-11-26-23/h1,3-6,11,14,21-22H,2,7-8,12-13,17H2/t21-,22+/m1/s1
InChIKeyNANZGXWLVGECAD-YADHBBJMSA-N
XLogP2.92
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile (CID 15942646) is 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile is N#Cc1cccc(C#C[C@H]2CCC[C@H]3CN(c4ncccc4C#N)CCN32)c1.
What is the InChIKey of 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is NANZGXWLVGECAD-YADHBBJMSA-N. The full InChI is InChI=1S/C23H21N5/c24-15-19-5-1-4-18(14-19)9-10-21-7-2-8-22-17-27(12-13-28(21)22)23-20(16-25)6-3-11-26-23/h1,3-6,11,14,21-22H,2,7-8,12-13,17H2/t21-,22+/m1/s1.
What are the key properties of 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile?
2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 367.46 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 15942646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).