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

C27H28FN5O — CID 146271453

IUPAC5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2c3ccc(OC[C@@H]4C[C@H](F)CN4)cc3CN12
InChIInChI=1S/C27H28FN5O/c1-17-13-32(25-7-4-18(11-29)27-24(25)3-2-8-30-27)15-26-23-6-5-22(9-19(23)14-33(17)26)34-16-21-10-20(28)12-31-21/h2-9,17,20-21,26,31H,10,12-16H2,1H3/t17-,20+,21+,26-/m1/s1
InChIKeyXTOLQGLYWVWXJK-SXFZBGDPSA-N
MW457.55 g/mol
LogP3.95
Rot. Bonds4

About 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

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 (PubChem CID 146271453) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID146271453
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2c3ccc(OC[C@@H]4C[C@H](F)CN4)cc3CN12
InChIInChI=1S/C27H28FN5O/c1-17-13-32(25-7-4-18(11-29)27-24(25)3-2-8-30-27)15-26-23-6-5-22(9-19(23)14-33(17)26)34-16-21-10-20(28)12-31-21/h2-9,17,20-21,26,31H,10,12-16H2,1H3/t17-,20+,21+,26-/m1/s1
InChIKeyXTOLQGLYWVWXJK-SXFZBGDPSA-N
XLogP3.95
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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-[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,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-[(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,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 146271487
5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 162721607
5-[(1S,4aS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 163820997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2c3ccc(OC[C@@H]4C[C@H](F)CN4)cc3CN12.
What is the InChIKey of 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?
The InChIKey is XTOLQGLYWVWXJK-SXFZBGDPSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-17-13-32(25-7-4-18(11-29)27-24(25)3-2-8-30-27)15-26-23-6-5-22(9-19(23)14-33(17)26)34-16-21-10-20(28)12-31-21/h2-9,17,20-21,26,31H,10,12-16H2,1H3/t17-,20+,21+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146271453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).