methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H25N3O6 — CID 98386992

IUPACmethyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-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(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C
InChIInChI=1S/C26H25N3O6/c1-14-19(15(2)28-21(14)26(33)35-4)23(30)20-22(17-9-5-6-10-18(17)34-3)29(25(32)24(20)31)13-16-8-7-11-27-12-16/h5-12,22,28,30H,13H2,1-4H3/b23-20+/t22-/m0/s1
InChIKeyKIFPRDRNQVBSAS-HFEWCJDKSA-N
MW475.50 g/mol
LogP3.44
Rot. Bonds6

About methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98386992) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID98386992
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Namemethyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-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(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C
InChIInChI=1S/C26H25N3O6/c1-14-19(15(2)28-21(14)26(33)35-4)23(30)20-22(17-9-5-6-10-18(17)34-3)29(25(32)24(20)31)13-16-8-7-11-27-12-16/h5-12,22,28,30H,13H2,1-4H3/b23-20+/t22-/m0/s1
InChIKeyKIFPRDRNQVBSAS-HFEWCJDKSA-N
XLogP3.44
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.44
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'}

Analyze methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[[(2S)-2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835379
methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3808715
methyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98386205
methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98324896
methyl 4-[(E)-[(2R)-2-(3-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98377885
ethyl 4-[hydroxy-[(2R)-2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40959372
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122827
methyl 4-[[1-[3-(dimethylamino)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3823241
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5293058
4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3942023
methyl 4-[(Z)-hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6044595
(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4683242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98386992) is methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-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(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C.
What is the InChIKey of methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KIFPRDRNQVBSAS-HFEWCJDKSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-14-19(15(2)28-21(14)26(33)35-4)23(30)20-22(17-9-5-6-10-18(17)34-3)29(25(32)24(20)31)13-16-8-7-11-27-12-16/h5-12,22,28,30H,13H2,1-4H3/b23-20+/t22-/m0/s1.
What are the key properties of methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98386992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).