[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

C18H22BrNO4 — CID 9019117

IUPAC[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
SMILESO=C(/C=C/c1ccc(Br)o1)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22BrNO4/c19-16-9-7-14(24-16)8-10-18(22)23-12-17(21)20-11-3-5-13-4-1-2-6-15(13)20/h7-10,13,15H,1-6,11-12H2/b10-8+/t13-,15+/m0/s1
InChIKeyFLJJYGSVNVNHFR-XMTZHVTGSA-N
MW396.28 g/mol
LogP3.78
Rot. Bonds4

About [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

[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 (PubChem CID 9019117) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID9019117
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name[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
SMILESO=C(/C=C/c1ccc(Br)o1)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H22BrNO4/c19-16-9-7-14(24-16)8-10-18(22)23-12-17(21)20-11-3-5-13-4-1-2-6-15(13)20/h7-10,13,15H,1-6,11-12H2/b10-8+/t13-,15+/m0/s1
InChIKeyFLJJYGSVNVNHFR-XMTZHVTGSA-N
XLogP3.78
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 71953420
[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-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6059042
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 75585795
(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3879705
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3947658
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010089
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081176
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(/C=C/c1ccc(Br)o1)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of [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?
The InChIKey is FLJJYGSVNVNHFR-XMTZHVTGSA-N. The full InChI is InChI=1S/C18H22BrNO4/c19-16-9-7-14(24-16)8-10-18(22)23-12-17(21)20-11-3-5-13-4-1-2-6-15(13)20/h7-10,13,15H,1-6,11-12H2/b10-8+/t13-,15+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 396.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 9019117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).