methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate

C22H22N4O6 — CID 123645556

IUPACmethyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate
SMILES[H]/N=C1/C(c2nc3ccccc3n2C)C(=O)C(O)(C(=O)OC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H22N4O6/c1-25-16-8-6-5-7-15(16)24-20(25)17-18(27)22(29,21(28)32-4)26(19(17)23)12-9-13(30-2)11-14(10-12)31-3/h5-11,17,23,29H,1-4H3/b23-19-
InChIKeyZMXCONOTJKGCPR-NMWGTECJSA-N
MW438.44 g/mol
LogP1.60
Rot. Bonds5

About methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate

methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate (PubChem CID 123645556) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate
PubChem CID123645556
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Namemethyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate
SMILES[H]/N=C1/C(c2nc3ccccc3n2C)C(=O)C(O)(C(=O)OC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H22N4O6/c1-25-16-8-6-5-7-15(16)24-20(25)17-18(27)22(29,21(28)32-4)26(19(17)23)12-9-13(30-2)11-14(10-12)31-3/h5-11,17,23,29H,1-4H3/b23-19-
InChIKeyZMXCONOTJKGCPR-NMWGTECJSA-N
XLogP1.60
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

N-[2-[4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
CID 123149479
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
CID 123281251
3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one
CID 123903927
N-(3,5-dimethoxyphenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375501
(2S)-N-[(4-methoxyphenyl)methyl]-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 125123416
ethyl 1-(1-methylbenzimidazol-2-yl)cyclopropane-1-carboxylate
CID 79472791
methyl 2-methyl-5-(1-methylbenzimidazol-2-yl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762789
N-(2,5-dimethoxyphenyl)-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46364976
1-[(4-methoxyphenyl)methyl]-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005532
1-(4-methoxyphenyl)-3-(1-methylbenzimidazol-2-yl)urea
CID 35280532
methyl 5-(4-methoxyphenyl)-3-methyl-2-phenyl-4H-pyrazole-3-carboxylate
CID 11472785
methyl 2-methyl-6-[3-(1-methylbenzimidazol-2-yl)azetidin-1-yl]pyrimidine-4-carboxylate
CID 169180367

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate (CID 123645556) is methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate is [H]/N=C1/C(c2nc3ccccc3n2C)C(=O)C(O)(C(=O)OC)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate?
The InChIKey is ZMXCONOTJKGCPR-NMWGTECJSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-25-16-8-6-5-7-15(16)24-20(25)17-18(27)22(29,21(28)32-4)26(19(17)23)12-9-13(30-2)11-14(10-12)31-3/h5-11,17,23,29H,1-4H3/b23-19-.
What are the key properties of methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate?
methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 123645556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).