5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione

C26H28N2O3 — CID 9489445

IUPAC5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC[C@@H]5CCCC[C@@H]54)cc3C2=O)c1
InChIInChI=1S/C26H28N2O3/c1-16-9-10-17(2)23(14-16)28-25(30)20-12-11-19(15-21(20)26(28)31)24(29)27-13-5-7-18-6-3-4-8-22(18)27/h9-12,14-15,18,22H,3-8,13H2,1-2H3/t18-,22-/m0/s1
InChIKeyKYGBQUZOIGICBL-AVRDEDQJSA-N
MW416.52 g/mol
LogP4.90
Rot. Bonds2

About 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione (PubChem CID 9489445) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
PubChem CID9489445
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC[C@@H]5CCCC[C@@H]54)cc3C2=O)c1
InChIInChI=1S/C26H28N2O3/c1-16-9-10-17(2)23(14-16)28-25(30)20-12-11-19(15-21(20)26(28)31)24(29)27-13-5-7-18-6-3-4-8-22(18)27/h9-12,14-15,18,22H,3-8,13H2,1-2H3/t18-,22-/m0/s1
InChIKeyKYGBQUZOIGICBL-AVRDEDQJSA-N
XLogP4.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione
CID 112797566
2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
CID 4850262
2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione
CID 19132996
2-(2-cyclopentylpyrrolidine-1-carbonyl)fluoren-9-one
CID 55906672
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 9489440
2-(2,5-dimethylphenyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]isoindole-1,3-dione
CID 60525374
2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 112790786
(2-cyclopentylpyrrolidin-1-yl)-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211657
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40706621

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione (CID 9489445) is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC[C@@H]5CCCC[C@@H]54)cc3C2=O)c1.
What is the InChIKey of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
The InChIKey is KYGBQUZOIGICBL-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-16-9-10-17(2)23(14-16)28-25(30)20-12-11-19(15-21(20)26(28)31)24(29)27-13-5-7-18-6-3-4-8-22(18)27/h9-12,14-15,18,22H,3-8,13H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione has a molecular weight of 416.52 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 9489445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).