5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile

C28H32N6 — CID 167287108

IUPAC5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N[C@@H]4CNC[C@@H]4C)ccc3CN21
InChIInChI=1S/C28H32N6/c1-18-13-30-14-26(18)32-23-7-5-21-16-34-19(2)15-33(17-24(34)11-22(21)10-23)27-8-6-20(12-29)28-25(27)4-3-9-31-28/h3-10,18-19,24,26,30,32H,11,13-17H2,1-2H3/t18-,19+,24-,26+/m0/s1
InChIKeyPTLGIILJWNYWLA-QLFMASBFSA-N
MW452.61 g/mol
LogP3.76
Rot. Bonds3

About 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile

5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile (PubChem CID 167287108) has the molecular formula C28H32N6 and a molecular weight of 452.61 g/mol. Its IUPAC name is 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
PubChem CID167287108
Molecular FormulaC28H32N6
Molecular Weight452.61 g/mol
Exact Mass452.27
IUPAC Name5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N[C@@H]4CNC[C@@H]4C)ccc3CN21
InChIInChI=1S/C28H32N6/c1-18-13-30-14-26(18)32-23-7-5-21-16-34-19(2)15-33(17-24(34)11-22(21)10-23)27-8-6-20(12-29)28-25(27)4-3-9-31-28/h3-10,18-19,24,26,30,32H,11,13-17H2,1-2H3/t18-,19+,24-,26+/m0/s1
InChIKeyPTLGIILJWNYWLA-QLFMASBFSA-N
XLogP3.76
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(4R,10bS)-8-[[(3R,4R)-4-methoxypyrrolidin-3-yl]amino]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271460
5-[8-[(4-methoxypyrrolidin-3-yl)amino]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271478
5-[(4R,11aS)-9-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 164578520
5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167286963
[1-[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-9-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175773703
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,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
[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid
CID 175773791
5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 162721607
5-[(1S,4aS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 163820997
5-[4-methyl-8-(6-methyl-1,4-diazepan-1-yl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 153371975
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile (CID 167287108) is 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N[C@@H]4CNC[C@@H]4C)ccc3CN21.
What is the InChIKey of 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
The InChIKey is PTLGIILJWNYWLA-QLFMASBFSA-N. The full InChI is InChI=1S/C28H32N6/c1-18-13-30-14-26(18)32-23-7-5-21-16-34-19(2)15-33(17-24(34)11-22(21)10-23)27-8-6-20(12-29)28-25(27)4-3-9-31-28/h3-10,18-19,24,26,30,32H,11,13-17H2,1-2H3/t18-,19+,24-,26+/m0/s1.
What are the key properties of 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile has a molecular weight of 452.61 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 167287108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).