4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C23H21BrN4O5 — CID 53291837

IUPAC4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C2CC2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C23H21BrN4O5/c1-32-18-10-8-17(9-11-18)28-20(23(31)33-25-28)13-26(15-6-7-15)19-12-21(29)27(22(19)30)16-4-2-14(24)3-5-16/h2-5,8-11,15,19H,6-7,12-13H2,1H3
InChIKeyJSOWGPPNMGTVLI-UHFFFAOYSA-N
MW513.35 g/mol
LogP2.09
Rot. Bonds7

About 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53291837) has the molecular formula C23H21BrN4O5 and a molecular weight of 513.35 g/mol. Its IUPAC name is 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53291837
Molecular FormulaC23H21BrN4O5
Molecular Weight513.35 g/mol
Exact Mass512.07
IUPAC Name4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C2CC2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C23H21BrN4O5/c1-32-18-10-8-17(9-11-18)28-20(23(31)33-25-28)13-26(15-6-7-15)19-12-21(29)27(22(19)30)16-4-2-14(24)3-5-16/h2-5,8-11,15,19H,6-7,12-13H2,1H3
InChIKeyJSOWGPPNMGTVLI-UHFFFAOYSA-N
XLogP2.09
TPSA102.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291691
4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291793
4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291795
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53295618
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295628
4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289887
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291613
4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289913
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 23970658
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 23998468

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53291837) is 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C2CC2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is JSOWGPPNMGTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5/c1-32-18-10-8-17(9-11-18)28-20(23(31)33-25-28)13-26(15-6-7-15)19-12-21(29)27(22(19)30)16-4-2-14(24)3-5-16/h2-5,8-11,15,19H,6-7,12-13H2,1H3.
What are the key properties of 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 513.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).