5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

C29H36N8 — CID 155192765

IUPAC5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(CCc3ccc(N4CC(C)(N)C4)nc3)CCN21
InChIInChI=1S/C29H36N8/c1-21-16-35(26-7-6-23(14-30)28-25(26)4-3-10-32-28)18-24-17-34(12-13-37(21)24)11-9-22-5-8-27(33-15-22)36-19-29(2,31)20-36/h3-8,10,15,21,24H,9,11-13,16-20,31H2,1-2H3/t21-,24+/m1/s1
InChIKeyIZZFGWSBBRCXRS-QPPBQGQZSA-N
MW496.66 g/mol
LogP2.48
Rot. Bonds5

About 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (PubChem CID 155192765) has the molecular formula C29H36N8 and a molecular weight of 496.66 g/mol. Its IUPAC name is 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
PubChem CID155192765
Molecular FormulaC29H36N8
Molecular Weight496.66 g/mol
Exact Mass496.31
IUPAC Name5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(CCc3ccc(N4CC(C)(N)C4)nc3)CCN21
InChIInChI=1S/C29H36N8/c1-21-16-35(26-7-6-23(14-30)28-25(26)4-3-10-32-28)18-24-17-34(12-13-37(21)24)11-9-22-5-8-27(33-15-22)36-19-29(2,31)20-36/h3-8,10,15,21,24H,9,11-13,16-20,31H2,1-2H3/t21-,24+/m1/s1
InChIKeyIZZFGWSBBRCXRS-QPPBQGQZSA-N
XLogP2.48
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (CID 155192765) is 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(CCc3ccc(N4CC(C)(N)C4)nc3)CCN21.
What is the InChIKey of 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The InChIKey is IZZFGWSBBRCXRS-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H36N8/c1-21-16-35(26-7-6-23(14-30)28-25(26)4-3-10-32-28)18-24-17-34(12-13-37(21)24)11-9-22-5-8-27(33-15-22)36-19-29(2,31)20-36/h3-8,10,15,21,24H,9,11-13,16-20,31H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile has a molecular weight of 496.66 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 155192765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).