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

C25H30ClN3O5 — CID 98319890

IUPACmethyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-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]1c1cccc(Cl)c1
InChIInChI=1S/C25H30ClN3O5/c1-6-28(7-2)11-12-29-21(16-9-8-10-17(26)13-16)19(23(31)24(29)32)22(30)18-14(3)20(25(33)34-5)27-15(18)4/h8-10,13,21,27,30H,6-7,11-12H2,1-5H3/b22-19+/t21-/m1/s1
InChIKeyWJETULOMFDONHT-OBVHCKHUSA-N
MW487.98 g/mol
LogP3.84
Rot. Bonds8

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

methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98319890) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID98319890
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Namemethyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-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]1c1cccc(Cl)c1
InChIInChI=1S/C25H30ClN3O5/c1-6-28(7-2)11-12-29-21(16-9-8-10-17(26)13-16)19(23(31)24(29)32)22(30)18-14(3)20(25(33)34-5)27-15(18)4/h8-10,13,21,27,30H,6-7,11-12H2,1-5H3/b22-19+/t21-/m1/s1
InChIKeyWJETULOMFDONHT-OBVHCKHUSA-N
XLogP3.84
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 53.84
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)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98320054
methyl 4-[[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837659
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)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40993705
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-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3296035
methyl 4-[(E)-[1-[3-(diethylamino)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6318260
methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98319069
ethyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98387035
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
ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4864332
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 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) is methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-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]1c1cccc(Cl)c1.
What is the InChIKey of methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WJETULOMFDONHT-OBVHCKHUSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-6-28(7-2)11-12-29-21(16-9-8-10-17(26)13-16)19(23(31)24(29)32)22(30)18-14(3)20(25(33)34-5)27-15(18)4/h8-10,13,21,27,30H,6-7,11-12H2,1-5H3/b22-19+/t21-/m1/s1.
What are the key properties of methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 487.98 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98319890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).