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

C28H32N6 — CID 153371975

IUPAC5-[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
SMILESCC1CNCCN(c2ccc3c(c2)CN2C(C)CN(c4ccc(C#N)c5ncccc45)CC32)C1
InChIInChI=1S/C28H32N6/c1-19-14-30-10-11-32(15-19)23-6-7-24-22(12-23)17-34-20(2)16-33(18-27(24)34)26-8-5-21(13-29)28-25(26)4-3-9-31-28/h3-9,12,19-20,27,30H,10-11,14-18H2,1-2H3
InChIKeyZIWDBGBVYPTJLR-UHFFFAOYSA-N
MW452.61 g/mol
LogP3.92
Rot. Bonds2

About 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

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 (PubChem CID 153371975) has the molecular formula C28H32N6 and a molecular weight of 452.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID153371975
Molecular FormulaC28H32N6
Molecular Weight452.61 g/mol
Exact Mass452.27
IUPAC Name5-[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
SMILESCC1CNCCN(c2ccc3c(c2)CN2C(C)CN(c4ccc(C#N)c5ncccc45)CC32)C1
InChIInChI=1S/C28H32N6/c1-19-14-30-10-11-32(15-19)23-6-7-24-22(12-23)17-34-20(2)16-33(18-27(24)34)26-8-5-21(13-29)28-25(26)4-3-9-31-28/h3-9,12,19-20,27,30H,10-11,14-18H2,1-2H3
InChIKeyZIWDBGBVYPTJLR-UHFFFAOYSA-N
XLogP3.92
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(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-(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,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-[[(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,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)-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-[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,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-[(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
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-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
CID 146320244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CNCCN(c2ccc3c(c2)CN2C(C)CN(c4ccc(C#N)c5ncccc45)CC32)C1.
What is the InChIKey of 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?
The InChIKey is ZIWDBGBVYPTJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6/c1-19-14-30-10-11-32(15-19)23-6-7-24-22(12-23)17-34-20(2)16-33(18-27(24)34)26-8-5-21(13-29)28-25(26)4-3-9-31-28/h3-9,12,19-20,27,30H,10-11,14-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 452.61 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153371975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).