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

C25H31N3O6 — CID 98319692

IUPACethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1C
InChIInChI=1S/C25H31N3O6/c1-7-34-25(32)20-14(2)18(15(3)26-20)22(29)19-21(16-9-8-10-17(13-16)33-6)28(12-11-27(4)5)24(31)23(19)30/h8-10,13,21,26,29H,7,11-12H2,1-6H3/b22-19+/t21-/m0/s1
InChIKeyCOMAMCHQAHVKIU-PGVNHDJNSA-N
MW469.54 g/mol
LogP2.80
Rot. Bonds8

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

ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98319692) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID98319692
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1C
InChIInChI=1S/C25H31N3O6/c1-7-34-25(32)20-14(2)18(15(3)26-20)22(29)19-21(16-9-8-10-17(13-16)33-6)28(12-11-27(4)5)24(31)23(19)30/h8-10,13,21,26,29H,7,11-12H2,1-6H3/b22-19+/t21-/m0/s1
InChIKeyCOMAMCHQAHVKIU-PGVNHDJNSA-N
XLogP2.80
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98314624
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98318131
ethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40996760
ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3781470
ethyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3252993
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98323026
ethyl 4-[[1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4309895
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
ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4041196
ethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835511
ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98320686
ethyl 4-[[(2S)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98319692) is ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1C.
What is the InChIKey of ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is COMAMCHQAHVKIU-PGVNHDJNSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-7-34-25(32)20-14(2)18(15(3)26-20)22(29)19-21(16-9-8-10-17(13-16)33-6)28(12-11-27(4)5)24(31)23(19)30/h8-10,13,21,26,29H,7,11-12H2,1-6H3/b22-19+/t21-/m0/s1.
What are the key properties of ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98319692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).