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

C26H27FN6 — CID 175082150

IUPAC5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(N[C@H]4CNC[C@@H]4F)C=C3CN21
InChIInChI=1S/C26H27FN6/c1-16-13-32(24-7-4-17(10-28)26-21(24)3-2-8-30-26)15-25-20-6-5-19(9-18(20)14-33(16)25)31-23-12-29-11-22(23)27/h2-5,7-9,16,22-23,29,31H,6,11-15H2,1H3/t16-,22+,23+/m1/s1
InChIKeyWLGAUJTXFZYEPA-XARZLDAJSA-N
MW442.54 g/mol
LogP3.00
Rot. Bonds3

About 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

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 (PubChem CID 175082150) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID175082150
Molecular FormulaC26H27FN6
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(N[C@H]4CNC[C@@H]4F)C=C3CN21
InChIInChI=1S/C26H27FN6/c1-16-13-32(24-7-4-17(10-28)26-21(24)3-2-8-30-26)15-25-20-6-5-19(9-18(20)14-33(16)25)31-23-12-29-11-22(23)27/h2-5,7-9,16,22-23,29,31H,6,11-15H2,1H3/t16-,22+,23+/m1/s1
InChIKeyWLGAUJTXFZYEPA-XARZLDAJSA-N
XLogP3.00
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(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-[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-[(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
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-[(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
(2S,6S)-4-(8-cyanoquinolin-5-yl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-methylmorpholine-2-carboxamide
CID 154803648
5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167287108
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-[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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC=C(N[C@H]4CNC[C@@H]4F)C=C3CN21.
What is the InChIKey of 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?
The InChIKey is WLGAUJTXFZYEPA-XARZLDAJSA-N. The full InChI is InChI=1S/C26H27FN6/c1-16-13-32(24-7-4-17(10-28)26-21(24)3-2-8-30-26)15-25-20-6-5-19(9-18(20)14-33(16)25)31-23-12-29-11-22(23)27/h2-5,7-9,16,22-23,29,31H,6,11-15H2,1H3/t16-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.54 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175082150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).