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

C19H24N2O2 — CID 11930918

IUPAC2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-12-20-11-5-7-14-6-1-4-10-17(14)20/h2-3,8-9,14,17H,1,4-7,10-13H2/t14-,17+/m1/s1
InChIKeyVHMKRFITCWDRJK-PBHICJAKSA-N
MW312.41 g/mol
LogP2.94
Rot. Bonds3

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

2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 11930918) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID11930918
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-12-20-11-5-7-14-6-1-4-10-17(14)20/h2-3,8-9,14,17H,1,4-7,10-13H2/t14-,17+/m1/s1
InChIKeyVHMKRFITCWDRJK-PBHICJAKSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 119926222
2-[2-[(2R)-2-benzylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 95568169
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 119926221
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800277
2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
2-[2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl]isoindole-1,3-dione
CID 47035108
2-[2-[(2S)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 95621723
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 164916956
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
methyl 2-[(2R)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-2-yl]acetate
CID 124613957
2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione (CID 11930918) is 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is VHMKRFITCWDRJK-PBHICJAKSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-12-20-11-5-7-14-6-1-4-10-17(14)20/h2-3,8-9,14,17H,1,4-7,10-13H2/t14-,17+/m1/s1.
What are the key properties of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 312.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11930918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).