5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

C18H21N5 — CID 155192423

IUPAC5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CNCCN21
InChIInChI=1S/C18H21N5/c1-13-11-22(12-15-10-20-7-8-23(13)15)17-5-4-14(9-19)18-16(17)3-2-6-21-18/h2-6,13,15,20H,7-8,10-12H2,1H3/t13-,15+/m1/s1
InChIKeyFDBXRZQQSFZMHL-HIFRSBDPSA-N
MW307.40 g/mol
LogP1.59
Rot. Bonds1

About 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (PubChem CID 155192423) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
PubChem CID155192423
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CNCCN21
InChIInChI=1S/C18H21N5/c1-13-11-22(12-15-10-20-7-8-23(13)15)17-5-4-14(9-19)18-16(17)3-2-6-21-18/h2-6,13,15,20H,7-8,10-12H2,1H3/t13-,15+/m1/s1
InChIKeyFDBXRZQQSFZMHL-HIFRSBDPSA-N
XLogP1.59
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (CID 155192423) is 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CNCCN21.
What is the InChIKey of 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The InChIKey is FDBXRZQQSFZMHL-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H21N5/c1-13-11-22(12-15-10-20-7-8-23(13)15)17-5-4-14(9-19)18-16(17)3-2-6-21-18/h2-6,13,15,20H,7-8,10-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile has a molecular weight of 307.40 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 155192423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).