ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate

C26H35N3O5 — CID 57402914

IUPACethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(/C=C/CN3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O
InChIInChI=1S/C26H35N3O5/c1-6-28-18-21(24(31)33-7-2)23(30)20-17-19(10-11-22(20)28)9-8-12-27-13-15-29(16-14-27)25(32)34-26(3,4)5/h8-11,17-18H,6-7,12-16H2,1-5H3/b9-8+
InChIKeyGEKACWCUYGVWJY-CMDGGOBGSA-N
MW469.58 g/mol
LogP3.76
Rot. Bonds6

About ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (PubChem CID 57402914) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
PubChem CID57402914
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nameethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(/C=C/CN3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O
InChIInChI=1S/C26H35N3O5/c1-6-28-18-21(24(31)33-7-2)23(30)20-17-19(10-11-22(20)28)9-8-12-27-13-15-29(16-14-27)25(32)34-26(3,4)5/h8-11,17-18H,6-7,12-16H2,1-5H3/b9-8+
InChIKeyGEKACWCUYGVWJY-CMDGGOBGSA-N
XLogP3.76
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 90773821
ethyl 1-ethyl-6-[(E)-2-[2-(2-hydroxyethoxy)ethoxy]ethenyl]-4-oxoquinoline-3-carboxylate
CID 68800282
ethyl 6-methyl-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 143904124
ethyl 1-ethyl-6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-4-oxoquinoline-3-carboxylate
CID 127042016
(1-ethylindol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 112798203
ethyl 7-chloro-1-ethyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylate
CID 141190210
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 7-chloro-1-ethyl-6-morpholin-4-yl-4-oxoquinoline-3-carboxylate
CID 141190183
tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118043082
ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 171845228
ethyl 1-ethyl-4-oxo-6-[(2-phenoxyacetyl)amino]quinoline-3-carboxylate
CID 39851086

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (CID 57402914) is ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(/C=C/CN3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is GEKACWCUYGVWJY-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-6-28-18-21(24(31)33-7-2)23(30)20-17-19(10-11-22(20)28)9-8-12-27-13-15-29(16-14-27)25(32)34-26(3,4)5/h8-11,17-18H,6-7,12-16H2,1-5H3/b9-8+.
What are the key properties of ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 57402914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).