methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H29N4O6+ — CID 44656945

IUPACmethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)c1C
InChIInChI=1S/C26H28N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-6-8-18(35-3)9-7-17)30(25(33)24(20)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,22H,5,11-12H2,1-4H3,(H2,28,31,32,34)/p+1
InChIKeyAVROMKYJQBXFIY-UHFFFAOYSA-O
MW493.54 g/mol
LogP2.55
Rot. Bonds8

About methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 44656945) has the molecular formula C26H29N4O6+ and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID44656945
Molecular FormulaC26H29N4O6+
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Namemethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)c1C
InChIInChI=1S/C26H28N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-6-8-18(35-3)9-7-17)30(25(33)24(20)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,22H,5,11-12H2,1-4H3,(H2,28,31,32,34)/p+1
InChIKeyAVROMKYJQBXFIY-UHFFFAOYSA-O
XLogP2.55
TPSA128.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.55
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 44655696
methyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3846504
ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 44656902
methyl 4-[(E)-[2-(2-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 44658922
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4004651
4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757336
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4216406
ethyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3252993
(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6079474
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-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28722253
(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 6277706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 44656945) is methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)c1C.
What is the InChIKey of methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is AVROMKYJQBXFIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N4O6/c1-15-19(16(2)28-21(15)26(34)36-4)23(31)20-22(17-6-8-18(35-3)9-7-17)30(25(33)24(20)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,22H,5,11-12H2,1-4H3,(H2,28,31,32,34)/p+1.
What are the key properties of methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 44656945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).