2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C26H28N2O3 — CID 23376206

IUPAC2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C26H28N2O3/c29-24-20-13-5-6-14-21(20)25(30)28(24)23(17-18-9-2-1-3-10-18)26(31)27-16-8-12-19-11-4-7-15-22(19)27/h1-3,5-6,9-10,13-14,19,22-23H,4,7-8,11-12,15-17H2/t19-,22-,23-/m1/s1
InChIKeyDJPJWNAYRVXDSJ-UEVCKROQSA-N
MW416.52 g/mol
LogP4.08
Rot. Bonds4

About 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 23376206) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
PubChem CID23376206
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C26H28N2O3/c29-24-20-13-5-6-14-21(20)25(30)28(24)23(17-18-9-2-1-3-10-18)26(31)27-16-8-12-19-11-4-7-15-22(19)27/h1-3,5-6,9-10,13-14,19,22-23H,4,7-8,11-12,15-17H2/t19-,22-,23-/m1/s1
InChIKeyDJPJWNAYRVXDSJ-UEVCKROQSA-N
XLogP4.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione 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

2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2S)-1-oxo-3-phenyl-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 1325847
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
cyclohexyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7610467
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167514
2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
(2S)-N-(cyclohexylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2666747
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 23376206) is 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The InChIKey is DJPJWNAYRVXDSJ-UEVCKROQSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-24-20-13-5-6-14-21(20)25(30)28(24)23(17-18-9-2-1-3-10-18)26(31)27-16-8-12-19-11-4-7-15-22(19)27/h1-3,5-6,9-10,13-14,19,22-23H,4,7-8,11-12,15-17H2/t19-,22-,23-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 416.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 23376206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).