[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate

C26H27N3O3 — CID 18273436

IUPAC[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(c1ccccc1)N1CCN(C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)CC1
InChIInChI=1S/C26H27N3O3/c1-20(21-7-3-2-4-8-21)28-15-17-29(18-16-28)25(30)19-32-26(31)14-13-23-12-11-22-9-5-6-10-24(22)27-23/h2-14,20H,15-19H2,1H3/b14-13+
InChIKeyAJFFLFAQHCUHBA-BUHFOSPRSA-N
MW429.52 g/mol
LogP3.70
Rot. Bonds6

About [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 18273436) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID18273436
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(c1ccccc1)N1CCN(C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)CC1
InChIInChI=1S/C26H27N3O3/c1-20(21-7-3-2-4-8-21)28-15-17-29(18-16-28)25(30)19-32-26(31)14-13-23-12-11-22-9-5-6-10-24(22)27-23/h2-14,20H,15-19H2,1H3/b14-13+
InChIKeyAJFFLFAQHCUHBA-BUHFOSPRSA-N
XLogP3.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 2535423
[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-quinolin-2-ylprop-2-enoate
CID 8848307
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848437
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527361
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[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
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 18273436) is [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate is CC(c1ccccc1)N1CCN(C(=O)COC(=O)/C=C/c2ccc3ccccc3n2)CC1.
What is the InChIKey of [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is AJFFLFAQHCUHBA-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-20(21-7-3-2-4-8-21)28-15-17-29(18-16-28)25(30)19-32-26(31)14-13-23-12-11-22-9-5-6-10-24(22)27-23/h2-14,20H,15-19H2,1H3/b14-13+.
What are the key properties of [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 18273436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).