2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H20N2O3 — CID 17424794

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H20N2O3/c22-17(20-11-5-7-13-6-1-4-10-16(13)20)12-21-18(23)14-8-2-3-9-15(14)19(21)24/h1-4,6,10,14-15H,5,7-9,11-12H2
InChIKeyINUOGWPTZUAYSJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.92
Rot. Bonds2

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17424794) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17424794
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H20N2O3/c22-17(20-11-5-7-13-6-1-4-10-16(13)20)12-21-18(23)14-8-2-3-9-15(14)19(21)24/h1-4,6,10,14-15H,5,7-9,11-12H2
InChIKeyINUOGWPTZUAYSJ-UHFFFAOYSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7768541
(1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98433199
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572084
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2701096
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42992673
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17424794) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is INUOGWPTZUAYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-17(20-11-5-7-13-6-1-4-10-16(13)20)12-21-18(23)14-8-2-3-9-15(14)19(21)24/h1-4,6,10,14-15H,5,7-9,11-12H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 324.38 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17424794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).