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

C26H27N5 — CID 146271505

IUPAC5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3ncccc23)CC2c3ccc(N4CCCC4)cc3CN12
InChIInChI=1S/C26H27N5/c1-18-15-30(24-9-6-19(14-27)26-23(24)5-4-10-28-26)17-25-22-8-7-21(29-11-2-3-12-29)13-20(22)16-31(18)25/h4-10,13,18,25H,2-3,11-12,15-17H2,1H3
InChIKeyOGEGTPFCZYRBMW-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.47
Rot. Bonds2

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

5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile (PubChem CID 146271505) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
PubChem CID146271505
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3ncccc23)CC2c3ccc(N4CCCC4)cc3CN12
InChIInChI=1S/C26H27N5/c1-18-15-30(24-9-6-19(14-27)26-23(24)5-4-10-28-26)17-25-22-8-7-21(29-11-2-3-12-29)13-20(22)16-31(18)25/h4-10,13,18,25H,2-3,11-12,15-17H2,1H3
InChIKeyOGEGTPFCZYRBMW-UHFFFAOYSA-N
XLogP4.47
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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
5-[(4R,10bS)-8-(2,6-diazaspiro[3.3]heptan-2-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 155775638
5-[(4R,10bS)-8-[(6R)-6-hydroxy-1,4-diazepan-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271590
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-[(4R,10bS)-8-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 146271453
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
4-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146271665
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
[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-[(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
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-[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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile?
The IUPAC name of 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) is 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile.
What is the SMILES notation for 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile?
The canonical SMILES for 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile is CC1CN(c2ccc(C#N)c3ncccc23)CC2c3ccc(N4CCCC4)cc3CN12.
What is the InChIKey of 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile?
The InChIKey is OGEGTPFCZYRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5/c1-18-15-30(24-9-6-19(14-27)26-23(24)5-4-10-28-26)17-25-22-8-7-21(29-11-2-3-12-29)13-20(22)16-31(18)25/h4-10,13,18,25H,2-3,11-12,15-17H2,1H3.
What are the key properties of 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile?
5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile has a molecular weight of 409.54 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile is sourced from PubChem (CID 146271505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).