[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

C23H26N2O3 — CID 8848307

IUPAC[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
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H26N2O3/c26-22(25-15-5-8-18-7-2-4-10-21(18)25)16-28-23(27)14-13-19-12-11-17-6-1-3-9-20(17)24-19/h1,3,6,9,11-14,18,21H,2,4-5,7-8,10,15-16H2/b14-13+/t18-,21-/m1/s1
InChIKeyYIBQRLBSQBGZBO-OHAWZUIQSA-N
MW378.47 g/mol
LogP3.97
Rot. Bonds4

About [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

[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 (PubChem CID 8848307) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 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-quinolin-2-ylprop-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-quinolin-2-ylprop-2-enoate
PubChem CID8848307
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[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
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H26N2O3/c26-22(25-15-5-8-18-7-2-4-10-21(18)25)16-28-23(27)14-13-19-12-11-17-6-1-3-9-20(17)24-19/h1,3,6,9,11-14,18,21H,2,4-5,7-8,10,15-16H2/b14-13+/t18-,21-/m1/s1
InChIKeyYIBQRLBSQBGZBO-OHAWZUIQSA-N
XLogP3.97
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-quinolin-2-ylprop-2-enoate with MolForge

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Related Compounds

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848316
[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-[(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-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18273436
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 2535423
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8008166
1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
CID 126782984
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825474
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8575112
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274

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-quinolin-2-ylprop-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-quinolin-2-ylprop-2-enoate (CID 8848307) is [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.
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-quinolin-2-ylprop-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-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)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-quinolin-2-ylprop-2-enoate?
The InChIKey is YIBQRLBSQBGZBO-OHAWZUIQSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22(25-15-5-8-18-7-2-4-10-21(18)25)16-28-23(27)14-13-19-12-11-17-6-1-3-9-20(17)24-19/h1,3,6,9,11-14,18,21H,2,4-5,7-8,10,15-16H2/b14-13+/t18-,21-/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-quinolin-2-ylprop-2-enoate?
[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 has a molecular weight of 378.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 8848307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).