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

C26H30N8 — CID 155708046

IUPAC5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3ccnc(N4CC(N)C4)c3)CCN12
InChIInChI=1S/C26H30N8/c1-18-13-32(24-5-4-19(12-27)26-23(24)3-2-7-30-26)17-22-16-31(9-10-34(18)22)21-6-8-29-25(11-21)33-14-20(28)15-33/h2-8,11,18,20,22H,9-10,13-17,28H2,1H3/t18?,22-/m0/s1
InChIKeyIGBOMXOQNRJRDQ-YSYXNDDBSA-N
MW454.58 g/mol
LogP2.05
Rot. Bonds3

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

5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (PubChem CID 155708046) has the molecular formula C26H30N8 and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
PubChem CID155708046
Molecular FormulaC26H30N8
Molecular Weight454.58 g/mol
Exact Mass454.26
IUPAC Name5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3ccnc(N4CC(N)C4)c3)CCN12
InChIInChI=1S/C26H30N8/c1-18-13-32(24-5-4-19(12-27)26-23(24)3-2-7-30-26)17-22-16-31(9-10-34(18)22)21-6-8-29-25(11-21)33-14-20(28)15-33/h2-8,11,18,20,22H,9-10,13-17,28H2,1H3/t18?,22-/m0/s1
InChIKeyIGBOMXOQNRJRDQ-YSYXNDDBSA-N
XLogP2.05
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-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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Launch Full Analysis

Related Compounds

5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646
5-[8-[2-[5-(3-aminopyrrolidin-1-yl)-2-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205964
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
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
5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 166009313
5-[4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206000
5-[(4R,9aS)-4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155191958
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
5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
CID 146271505
5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206158

Frequently Asked Questions

What is the IUPAC name of 5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-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-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (CID 155708046) is 5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-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-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-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-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is CC1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3ccnc(N4CC(N)C4)c3)CCN12.
What is the InChIKey of 5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The InChIKey is IGBOMXOQNRJRDQ-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H30N8/c1-18-13-32(24-5-4-19(12-27)26-23(24)3-2-7-30-26)17-22-16-31(9-10-34(18)22)21-6-8-29-25(11-21)33-14-20(28)15-33/h2-8,11,18,20,22H,9-10,13-17,28H2,1H3/t18?,22-/m0/s1.
What are the key properties of 5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-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 454.58 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-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 155708046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).