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

C26H35N3O4 — CID 110577931

IUPACethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCC(C)CC3)C2=O)CC1
InChIInChI=1S/C26H35N3O4/c1-5-33-26(32)28-14-10-20(11-15-28)29-24(30)22(21-7-6-18(3)16-19(21)4)23(25(29)31)27-12-8-17(2)9-13-27/h6-7,16-17,20H,5,8-15H2,1-4H3
InChIKeyUCQTZBFYVXBVAZ-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.74
Rot. Bonds4

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

ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110577931) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110577931
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nameethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCC(C)CC3)C2=O)CC1
InChIInChI=1S/C26H35N3O4/c1-5-33-26(32)28-14-10-20(11-15-28)29-24(30)22(21-7-6-18(3)16-19(21)4)23(25(29)31)27-12-8-17(2)9-13-27/h6-7,16-17,20H,5,8-15H2,1-4H3
InChIKeyUCQTZBFYVXBVAZ-UHFFFAOYSA-N
XLogP3.74
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(2,4-dimethylphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577937
ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110571712
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579903
3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110580322
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579204
ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110552164
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
3-(2,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579266
3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578689
1-cycloheptyl-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (CID 110577931) is ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCC(C)CC3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is UCQTZBFYVXBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-5-33-26(32)28-14-10-20(11-15-28)29-24(30)22(21-7-6-18(3)16-19(21)4)23(25(29)31)27-12-8-17(2)9-13-27/h6-7,16-17,20H,5,8-15H2,1-4H3.
What are the key properties of ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110577931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).