methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H30FN3O5 — CID 40993705

IUPACmethyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H30FN3O5/c1-6-28(7-2)12-13-29-21(16-8-10-17(26)11-9-16)19(23(31)24(29)32)22(30)18-14(3)20(25(33)34-5)27-15(18)4/h8-11,21,27,30H,6-7,12-13H2,1-5H3/b22-19+/t21-/m0/s1
InChIKeyQVNREPLYUWHBRI-PGVNHDJNSA-N
MW471.53 g/mol
LogP3.32
Rot. Bonds8

About methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 40993705) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID40993705
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Namemethyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H30FN3O5/c1-6-28(7-2)12-13-29-21(16-8-10-17(26)11-9-16)19(23(31)24(29)32)22(30)18-14(3)20(25(33)34-5)27-15(18)4/h8-11,21,27,30H,6-7,12-13H2,1-5H3/b22-19+/t21-/m0/s1
InChIKeyQVNREPLYUWHBRI-PGVNHDJNSA-N
XLogP3.32
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-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

methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28685935
methyl 4-[(E)-[(2R)-1-[2-(diethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40925241
methyl 4-[(E)-[(2R)-1-[2-(diethylamino)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98378456
methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40914705
methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28663422
methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98319890
methyl 4-[[1-[3-(diethylamino)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3789575
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375126
methyl 4-[[1-[3-(diethylamino)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3490836
methyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 663527
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98321624
methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837919

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 40993705) is methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QVNREPLYUWHBRI-PGVNHDJNSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-6-28(7-2)12-13-29-21(16-8-10-17(26)11-9-16)19(23(31)24(29)32)22(30)18-14(3)20(25(33)34-5)27-15(18)4/h8-11,21,27,30H,6-7,12-13H2,1-5H3/b22-19+/t21-/m0/s1.
What are the key properties of methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 471.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 40993705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).