1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde

C17H18N4O4 — CID 166537251

IUPAC1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(C=O)C3)c21
InChIInChI=1S/C17H18N4O4/c1-19-15-11(20-7-10(8-20)9-22)3-2-4-12(15)21(17(19)25)13-5-6-14(23)18-16(13)24/h2-4,9-10,13H,5-8H2,1H3,(H,18,23,24)
InChIKeyDMUTWBXLEUJITR-UHFFFAOYSA-N
MW342.36 g/mol
LogP-0.05
Rot. Bonds3

About 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde

1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde (PubChem CID 166537251) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
PubChem CID166537251
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(C=O)C3)c21
InChIInChI=1S/C17H18N4O4/c1-19-15-11(20-7-10(8-20)9-22)3-2-4-12(15)21(17(19)25)13-5-6-14(23)18-16(13)24/h2-4,9-10,13H,5-8H2,1H3,(H,18,23,24)
InChIKeyDMUTWBXLEUJITR-UHFFFAOYSA-N
XLogP-0.05
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
3-[3-methyl-4-[3-[(1-methylazetidin-3-yl)oxymethyl]azetidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120496
3-[4-[(3S)-3-methoxypiperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120224
3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164568094
1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
CID 168874674
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-[4-(2,8-diazaspiro[4.5]decan-2-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 178005451
3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177065282
3-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167156651
3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120332
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
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde?
The IUPAC name of 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde (CID 166537251) is 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde.
What is the SMILES notation for 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC(C=O)C3)c21.
What is the InChIKey of 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde?
The InChIKey is DMUTWBXLEUJITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-19-15-11(20-7-10(8-20)9-22)3-2-4-12(15)21(17(19)25)13-5-6-14(23)18-16(13)24/h2-4,9-10,13H,5-8H2,1H3,(H,18,23,24).
What are the key properties of 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde?
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde has a molecular weight of 342.36 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde is sourced from PubChem (CID 166537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).