ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

C25H34N4O4 — CID 110571712

IUPACethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3ccc(C)cc3)=C(N3CCN(CC)CC3)C2=O)CC1
InChIInChI=1S/C25H34N4O4/c1-4-26-14-16-27(17-15-26)22-21(19-8-6-18(3)7-9-19)23(30)29(24(22)31)20-10-12-28(13-11-20)25(32)33-5-2/h6-9,20H,4-5,10-17H2,1-3H3
InChIKeyFJTPDKCHRGRXJZ-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.33
Rot. Bonds5

About ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110571712) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110571712
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nameethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3ccc(C)cc3)=C(N3CCN(CC)CC3)C2=O)CC1
InChIInChI=1S/C25H34N4O4/c1-4-26-14-16-27(17-15-26)22-21(19-8-6-18(3)7-9-19)23(30)29(24(22)31)20-10-12-28(13-11-20)25(32)33-5-2/h6-9,20H,4-5,10-17H2,1-3H3
InChIKeyFJTPDKCHRGRXJZ-UHFFFAOYSA-N
XLogP2.33
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.33
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-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110552164
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820
ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577931
ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110580638
ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581425
ethyl 4-[3-(2,4-dimethylphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577937
ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110543056
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
1-cycloheptyl-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546785
ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260477
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate
CID 110594032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (CID 110571712) is ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(c3ccc(C)cc3)=C(N3CCN(CC)CC3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is FJTPDKCHRGRXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-4-26-14-16-27(17-15-26)22-21(19-8-6-18(3)7-9-19)23(30)29(24(22)31)20-10-12-28(13-11-20)25(32)33-5-2/h6-9,20H,4-5,10-17H2,1-3H3.
What are the key properties of ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110571712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).