3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten

C28H29BrN6O7W2 — CID 158173505

IUPAC3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten
SMILESC.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(Br)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C=O)c21.[W].[W]
InChIInChI=1S/C14H13N3O4.C13H12BrN3O3.CH4.2W/c1-16-12-8(7-18)3-2-4-9(12)17(14(16)21)10-5-6-11(19)15-13(10)20;1-16-11-7(14)3-2-4-8(11)17(13(16)20)9-5-6-10(18)15-12(9)19;;;/h2-4,7,10H,5-6H2,1H3,(H,15,19,20);2-4,9H,5-6H2,1H3,(H,15,18,19);1H4;;
InChIKeyFXSTYQVCZUHUHW-UHFFFAOYSA-N
MW1009.16 g/mol
LogP1.84
Rot. Bonds3

About 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten

3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten (PubChem CID 158173505) has the molecular formula C28H29BrN6O7W2 and a molecular weight of 1009.16 g/mol. Its IUPAC name is 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten.

Molecular Properties

Compound Name3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten
PubChem CID158173505
Molecular FormulaC28H29BrN6O7W2
Molecular Weight1009.16 g/mol
Exact Mass1008.03
IUPAC Name3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten
SMILESC.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(Br)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C=O)c21.[W].[W]
InChIInChI=1S/C14H13N3O4.C13H12BrN3O3.CH4.2W/c1-16-12-8(7-18)3-2-4-9(12)17(14(16)21)10-5-6-11(19)15-13(10)20;1-16-11-7(14)3-2-4-8(11)17(13(16)20)9-5-6-10(18)15-12(9)19;;;/h2-4,7,10H,5-6H2,1H3,(H,15,19,20);2-4,9H,5-6H2,1H3,(H,15,18,19);1H4;;
InChIKeyFXSTYQVCZUHUHW-UHFFFAOYSA-N
XLogP1.84
TPSA163.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.16
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;3-[4-(hydroxymethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tungsten
CID 157092608
3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155391045
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten?
The IUPAC name of 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten (CID 158173505) is 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten.
What is the SMILES notation for 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten?
The canonical SMILES for 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten is C.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(Br)c21.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C=O)c21.[W].[W].
What is the InChIKey of 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten?
The InChIKey is FXSTYQVCZUHUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4.C13H12BrN3O3.CH4.2W/c1-16-12-8(7-18)3-2-4-9(12)17(14(16)21)10-5-6-11(19)15-13(10)20;1-16-11-7(14)3-2-4-8(11)17(13(16)20)9-5-6-10(18)15-12(9)19;;;/h2-4,7,10H,5-6H2,1H3,(H,15,19,20);2-4,9H,5-6H2,1H3,(H,15,18,19);1H4;;.
What are the key properties of 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten?
3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten has a molecular weight of 1009.16 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten is sourced from PubChem (CID 158173505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).