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

C27H29FN6 — CID 175083360

IUPAC5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(NC[C@@H]4C[C@H](F)CN4)C=C3CN21
InChIInChI=1S/C27H29FN6/c1-17-14-33(25-7-4-18(11-29)27-24(25)3-2-8-30-27)16-26-23-6-5-21(9-19(23)15-34(17)26)32-13-22-10-20(28)12-31-22/h2-5,7-9,17,20,22,31-32H,6,10,12-16H2,1H3/t17-,20+,22+/m1/s1
InChIKeyKAGBJDPHYJIXPH-AGHHOFFYSA-N
MW456.57 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 175083360) has the molecular formula C27H29FN6 and a molecular weight of 456.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID175083360
Molecular FormulaC27H29FN6
Molecular Weight456.57 g/mol
Exact Mass456.24
IUPAC Name5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(NC[C@@H]4C[C@H](F)CN4)C=C3CN21
InChIInChI=1S/C27H29FN6/c1-17-14-33(25-7-4-18(11-29)27-24(25)3-2-8-30-27)16-26-23-6-5-21(9-19(23)15-34(17)26)32-13-22-10-20(28)12-31-22/h2-5,7-9,17,20,22,31-32H,6,10,12-16H2,1H3/t17-,20+,22+/m1/s1
InChIKeyKAGBJDPHYJIXPH-AGHHOFFYSA-N
XLogP3.39
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(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,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)-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-[(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
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
5-[(4R)-4-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]quinoline-8-carbonitrile
CID 167483295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(NC[C@@H]4C[C@H](F)CN4)C=C3CN21.
What is the InChIKey of 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?
The InChIKey is KAGBJDPHYJIXPH-AGHHOFFYSA-N. The full InChI is InChI=1S/C27H29FN6/c1-17-14-33(25-7-4-18(11-29)27-24(25)3-2-8-30-27)16-26-23-6-5-21(9-19(23)15-34(17)26)32-13-22-10-20(28)12-31-22/h2-5,7-9,17,20,22,31-32H,6,10,12-16H2,1H3/t17-,20+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175083360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).