1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione

C20H33NO2 — CID 90883368

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione
SMILESCC=C(CC)C(=O)CCC(C)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C20H33NO2/c1-4-16(5-2)19(22)13-12-15(3)20(23)21-14-8-10-17-9-6-7-11-18(17)21/h4,15,17-18H,5-14H2,1-3H3
InChIKeyZZFPDWKJBDOLAZ-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.51
Rot. Bonds6

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione (PubChem CID 90883368) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione
PubChem CID90883368
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione
SMILESCC=C(CC)C(=O)CCC(C)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C20H33NO2/c1-4-16(5-2)19(22)13-12-15(3)20(23)21-14-8-10-17-9-6-7-11-18(17)21/h4,15,17-18H,5-14H2,1-3H3
InChIKeyZZFPDWKJBDOLAZ-UHFFFAOYSA-N
XLogP4.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 65318934
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopentan-1-one
CID 102726243
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897399
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
CID 107031197
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromobutan-1-one
CID 65319513
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103515401
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminopentan-1-one;hydrochloride
CID 120559170
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide
CID 102726406

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione (CID 90883368) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione is CC=C(CC)C(=O)CCC(C)C(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione?
The InChIKey is ZZFPDWKJBDOLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-4-16(5-2)19(22)13-12-15(3)20(23)21-14-8-10-17-9-6-7-11-18(17)21/h4,15,17-18H,5-14H2,1-3H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione has a molecular weight of 319.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-ethyl-2-methyloct-6-ene-1,5-dione is sourced from PubChem (CID 90883368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).