ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate

C26H29N3O4 — CID 5290691

IUPACethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-2-33-26(32)21-10-12-22(13-11-21)29-24(30)19-23(25(29)31)28-17-15-27(16-18-28)14-6-9-20-7-4-3-5-8-20/h3-13,23H,2,14-19H2,1H3/b9-6+
InChIKeyJGSSJLAZAZTHQB-RMKNXTFCSA-N
MW447.54 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate

ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate (PubChem CID 5290691) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate
PubChem CID5290691
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nameethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-2-33-26(32)21-10-12-22(13-11-21)29-24(30)19-23(25(29)31)28-17-15-27(16-18-28)14-6-9-20-7-4-3-5-8-20/h3-13,23H,2,14-19H2,1H3/b9-6+
InChIKeyJGSSJLAZAZTHQB-RMKNXTFCSA-N
XLogP2.83
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Benzoic acid, 4-(dimethylamino)-, 1,1'-((methylimino)di-2,1-ethanediyl) ester
CID 59593952
ethyl 4-[3-(morpholin-4-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate
CID 714003
Butyl 4-{[{[2-(dimethylamino)ethyl]amino}(oxo)acetyl]amino}benzoate
CID 1915327
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765
Methyl 4-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 4414625
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(diethylamino)benzoate
CID 4512972
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4541416
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4784392
Methyl 4-{[3-(4-benzyl-1-piperazinyl)propanoyl]amino}benzoate
CID 564104
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate (CID 5290691) is ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate?
The InChIKey is JGSSJLAZAZTHQB-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-2-33-26(32)21-10-12-22(13-11-21)29-24(30)19-23(25(29)31)28-17-15-27(16-18-28)14-6-9-20-7-4-3-5-8-20/h3-13,23H,2,14-19H2,1H3/b9-6+.
What are the key properties of ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate?
ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate has a molecular weight of 447.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 5290691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).