[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

C20H24BrNO3 — CID 8568581

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1Br)OCC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H24BrNO3/c21-17-9-3-1-6-15(17)11-12-20(24)25-14-19(23)22-13-5-8-16-7-2-4-10-18(16)22/h1,3,6,9,11-12,16,18H,2,4-5,7-8,10,13-14H2/b12-11+/t16-,18-/m1/s1
InChIKeyYAYKRMSQEFBAQI-OFHUKCQUSA-N
MW406.32 g/mol
LogP4.19
Rot. Bonds4

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 8568581) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID8568581
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1Br)OCC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H24BrNO3/c21-17-9-3-1-6-15(17)11-12-20(24)25-14-19(23)22-13-5-8-16-7-2-4-10-18(16)22/h1,3,6,9,11-12,16,18H,2,4-5,7-8,10,13-14H2/b12-11+/t16-,18-/m1/s1
InChIKeyYAYKRMSQEFBAQI-OFHUKCQUSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate with MolForge

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Related Compounds

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019117
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848307
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8624885
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8560350
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081176
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289408
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881853
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022379
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6103873

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 8568581) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1Br)OCC(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is YAYKRMSQEFBAQI-OFHUKCQUSA-N. The full InChI is InChI=1S/C20H24BrNO3/c21-17-9-3-1-6-15(17)11-12-20(24)25-14-19(23)22-13-5-8-16-7-2-4-10-18(16)22/h1,3,6,9,11-12,16,18H,2,4-5,7-8,10,13-14H2/b12-11+/t16-,18-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 406.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8568581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).