5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile

C26H30N6 — CID 175078962

IUPAC5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(NCCN(C)C)C=C3CN21
InChIInChI=1S/C26H30N6/c1-18-15-31(24-9-6-19(14-27)26-23(24)5-4-10-29-26)17-25-22-8-7-21(28-11-12-30(2)3)13-20(22)16-32(18)25/h4-7,9-10,13,18,28H,8,11-12,15-17H2,1-3H3/t18-/m1/s1
InChIKeyZZJCBAWATNLDJQ-GOSISDBHSA-N
MW426.57 g/mol
LogP3.25
Rot. Bonds5

About 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile

5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 175078962) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
PubChem CID175078962
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(NCCN(C)C)C=C3CN21
InChIInChI=1S/C26H30N6/c1-18-15-31(24-9-6-19(14-27)26-23(24)5-4-10-29-26)17-25-22-8-7-21(28-11-12-30(2)3)13-20(22)16-32(18)25/h4-7,9-10,13,18,28H,8,11-12,15-17H2,1-3H3/t18-/m1/s1
InChIKeyZZJCBAWATNLDJQ-GOSISDBHSA-N
XLogP3.25
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

5-[(4R)-8-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 175083360
5-[(4R)-8-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 175082150
5-[(4R)-8-[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 175086689
5-[(4R)-8-[(6R)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 175084388
5-[(4R)-8-[(3S,4S)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-9-fluoro-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 175085157
8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile
CID 175085160
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
5-[(2R,6S)-2-methyl-6-[[(3-methyl-2-pyridinyl)amino]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118006692
5-[(3R,5S)-3-(2-methoxyethylamino)-5-methylpiperidin-1-yl]quinoline-8-carbonitrile
CID 121411625
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
2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]acetamide
CID 121411666

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile (CID 175078962) is 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(NCCN(C)C)C=C3CN21.
What is the InChIKey of 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is ZZJCBAWATNLDJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N6/c1-18-15-31(24-9-6-19(14-27)26-23(24)5-4-10-29-26)17-25-22-8-7-21(28-11-12-30(2)3)13-20(22)16-32(18)25/h4-7,9-10,13,18,28H,8,11-12,15-17H2,1-3H3/t18-/m1/s1.
What are the key properties of 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile?
5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 426.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-8-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 175078962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).