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

C27H29FN6O — CID 175085157

IUPAC5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC(F)=C(N4C[C@H](N)[C@@](C)(O)C4)C=C3CN21
InChIInChI=1S/C27H29FN6O/c1-16-11-32(22-6-5-17(10-29)26-19(22)4-3-7-31-26)13-24-20-9-21(28)23(8-18(20)12-34(16)24)33-14-25(30)27(2,35)15-33/h3-8,16,25,35H,9,11-15,30H2,1-2H3/t16-,25+,27+/m1/s1
InChIKeyNUAICZMNANOVLO-YDZMPMGISA-N
MW472.57 g/mol
LogP2.79
Rot. Bonds2

About 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

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 (PubChem CID 175085157) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID175085157
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC(F)=C(N4C[C@H](N)[C@@](C)(O)C4)C=C3CN21
InChIInChI=1S/C27H29FN6O/c1-16-11-32(22-6-5-17(10-29)26-19(22)4-3-7-31-26)13-24-20-9-21(28)23(8-18(20)12-34(16)24)33-14-25(30)27(2,35)15-33/h3-8,16,25,35H,9,11-15,30H2,1-2H3/t16-,25+,27+/m1/s1
InChIKeyNUAICZMNANOVLO-YDZMPMGISA-N
XLogP2.79
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)-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,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
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
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
5-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
CID 169078024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)CC2=C3CC(F)=C(N4C[C@H](N)[C@@](C)(O)C4)C=C3CN21.
What is the InChIKey of 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?
The InChIKey is NUAICZMNANOVLO-YDZMPMGISA-N. The full InChI is InChI=1S/C27H29FN6O/c1-16-11-32(22-6-5-17(10-29)26-19(22)4-3-7-31-26)13-24-20-9-21(28)23(8-18(20)12-34(16)24)33-14-25(30)27(2,35)15-33/h3-8,16,25,35H,9,11-15,30H2,1-2H3/t16-,25+,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.57 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175085157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).