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

C26H32FN3O5 — CID 28685935

IUPACmethyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H32FN3O5/c1-6-29(7-2)13-8-14-30-22(17-9-11-18(27)12-10-17)20(24(32)25(30)33)23(31)19-15(3)21(26(34)35-5)28-16(19)4/h9-12,22,28,31H,6-8,13-14H2,1-5H3/t22-/m0/s1
InChIKeyRAWUASHXTSTKHN-QFIPXVFZSA-N
MW485.56 g/mol
LogP3.71
Rot. Bonds9

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

methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 28685935) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID28685935
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Namemethyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H32FN3O5/c1-6-29(7-2)13-8-14-30-22(17-9-11-18(27)12-10-17)20(24(32)25(30)33)23(31)19-15(3)21(26(34)35-5)28-16(19)4/h9-12,22,28,31H,6-8,13-14H2,1-5H3/t22-/m0/s1
InChIKeyRAWUASHXTSTKHN-QFIPXVFZSA-N
XLogP3.71
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.71
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-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

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-[[(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-[[1-[3-(diethylamino)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3789575
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-[(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-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28685839
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
ethyl 4-[[1-[3-(diethylamino)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4864287
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-[[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)-[(2S)-1-[3-(diethylamino)propyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40978167

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 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) is methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)CCCN1C(=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-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RAWUASHXTSTKHN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-6-29(7-2)13-8-14-30-22(17-9-11-18(27)12-10-17)20(24(32)25(30)33)23(31)19-15(3)21(26(34)35-5)28-16(19)4/h9-12,22,28,31H,6-8,13-14H2,1-5H3/t22-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 28685935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).