3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione

C23H23N4O5+ — CID 53291810

IUPAC3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN(C2CC2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H22N4O5/c1-31-18-11-9-17(10-12-18)27-20(23(30)32-24-27)14-25(15-7-8-15)19-13-21(28)26(22(19)29)16-5-3-2-4-6-16/h2-6,9-12,15,19H,7-8,13-14H2,1H3/p+1
InChIKeyUXSOQMPBVNNDGN-UHFFFAOYSA-O
MW435.46 g/mol
LogP1.55
Rot. Bonds7

About 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione

3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione (PubChem CID 53291810) has the molecular formula C23H23N4O5+ and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
PubChem CID53291810
Molecular FormulaC23H23N4O5+
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CN(C2CC2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H22N4O5/c1-31-18-11-9-17(10-12-18)27-20(23(30)32-24-27)14-25(15-7-8-15)19-13-21(28)26(22(19)29)16-5-3-2-4-6-16/h2-6,9-12,15,19H,7-8,13-14H2,1H3/p+1
InChIKeyUXSOQMPBVNNDGN-UHFFFAOYSA-O
XLogP1.55
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 53291776
1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
CID 53291624
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291837
4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291691
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
CID 53291656
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylamino]pyrrolidine-2,5-dione
CID 53295415
(3S)-3-[benzyl(cyclopropyl)amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 51514997
4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291795
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 53291714
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23772971

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione (CID 53291810) is 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione is COc1ccc(-[n+]2[nH]oc(=O)c2CN(C2CC2)C2CC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is UXSOQMPBVNNDGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4O5/c1-31-18-11-9-17(10-12-18)27-20(23(30)32-24-27)14-25(15-7-8-15)19-13-21(28)26(22(19)29)16-5-3-2-4-6-16/h2-6,9-12,15,19H,7-8,13-14H2,1H3/p+1.
What are the key properties of 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione?
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 435.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 53291810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).