2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C20H33NO2 — CID 101070463

IUPAC2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCN1C(/C=C/C2CCC3OCOC3C2)CCC2CCCCC21
InChIInChI=1S/C20H33NO2/c1-2-21-17(11-9-16-5-3-4-6-18(16)21)10-7-15-8-12-19-20(13-15)23-14-22-19/h7,10,15-20H,2-6,8-9,11-14H2,1H3/b10-7+
InChIKeyMLAFECIMFOFTCK-JXMROGBWSA-N
MW319.49 g/mol
LogP4.13
Rot. Bonds3

About 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 101070463) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID101070463
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCN1C(/C=C/C2CCC3OCOC3C2)CCC2CCCCC21
InChIInChI=1S/C20H33NO2/c1-2-21-17(11-9-16-5-3-4-6-18(16)21)10-7-15-8-12-19-20(13-15)23-14-22-19/h7,10,15-20H,2-6,8-9,11-14H2,1H3/b10-7+
InChIKeyMLAFECIMFOFTCK-JXMROGBWSA-N
XLogP4.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline 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

1-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 21106195
3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
CID 160856686
1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684958
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
9-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;hydron
CID 118038228
(1R,6R)-7-ethyl-7-azabicyclo[4.2.0]octane
CID 130709044
5-[(E)-2-(1-ethyl-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl)ethenyl]quinolin-8-ol
CID 54610203
2-[(E)-2-[4-(4-cyclohexylcyclohexyl)cyclohexyl]ethenyl]-1,3-dioxane
CID 67763426
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)silane
CID 174484597
deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
CID 59846974
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutan-2-amine
CID 79811502

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 101070463) is 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CCN1C(/C=C/C2CCC3OCOC3C2)CCC2CCCCC21.
What is the InChIKey of 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MLAFECIMFOFTCK-JXMROGBWSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-21-17(11-9-16-5-3-4-6-18(16)21)10-7-15-8-12-19-20(13-15)23-14-22-19/h7,10,15-20H,2-6,8-9,11-14H2,1H3/b10-7+.
What are the key properties of 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 319.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 101070463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).