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

C25H27N7 — CID 175085160

IUPAC8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)CC2=C3CC=C(N4CCNCC4)C=C3CN21
InChIInChI=1S/C25H27N7/c1-17-14-31(22-5-2-18(13-26)24-25(22)29-7-6-28-24)16-23-21-4-3-20(12-19(21)15-32(17)23)30-10-8-27-9-11-30/h2-3,5-7,12,17,27H,4,8-11,14-16H2,1H3/t17-/m1/s1
InChIKeyPENLRAFNMRCMHR-QGZVFWFLSA-N
MW425.54 g/mol
LogP2.40
Rot. Bonds2

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

8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile (PubChem CID 175085160) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile
PubChem CID175085160
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)CC2=C3CC=C(N4CCNCC4)C=C3CN21
InChIInChI=1S/C25H27N7/c1-17-14-31(22-5-2-18(13-26)24-25(22)29-7-6-28-24)16-23-21-4-3-20(12-19(21)15-32(17)23)30-10-8-27-9-11-30/h2-3,5-7,12,17,27H,4,8-11,14-16H2,1H3/t17-/m1/s1
InChIKeyPENLRAFNMRCMHR-QGZVFWFLSA-N
XLogP2.40
TPSA71.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile with MolForge

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Related Compounds

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,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-[[(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-[2-(dimethylamino)ethylamino]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 175078962
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
4-[(4R)-8-[(3R,4R)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-4-methyl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 175078998
5-[(4R)-4-methyl-9-piperazin-1-yl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]quinoline-8-carbonitrile
CID 167483282
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
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,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]azanium
CID 163910018

Frequently Asked Questions

What is the IUPAC name of 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 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) is 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)CC2=C3CC=C(N4CCNCC4)C=C3CN21.
What is the InChIKey of 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile?
The InChIKey is PENLRAFNMRCMHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N7/c1-17-14-31(22-5-2-18(13-26)24-25(22)29-7-6-28-24)16-23-21-4-3-20(12-19(21)15-32(17)23)30-10-8-27-9-11-30/h2-3,5-7,12,17,27H,4,8-11,14-16H2,1H3/t17-/m1/s1.
What are the key properties of 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile?
8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile has a molecular weight of 425.54 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4R)-4-methyl-8-piperazin-1-yl-3,4,6,10-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 175085160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).