4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine

C24H24N4O5 — CID 178055558

IUPAC4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine
SMILESCN.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOc3ccc(C=O)cc3)c21
InChIInChI=1S/C23H19N3O5.CH5N/c1-25-21-16(5-3-13-31-17-9-7-15(14-27)8-10-17)4-2-6-18(21)26(23(25)30)19-11-12-20(28)24-22(19)29;1-2/h2,4,6-10,14,19H,11-13H2,1H3,(H,24,28,29);2H2,1H3
InChIKeyXESORFNJNMQNIA-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.14
Rot. Bonds4

About 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine

4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine (PubChem CID 178055558) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine.

Molecular Properties

Compound Name4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine
PubChem CID178055558
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine
SMILESCN.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOc3ccc(C=O)cc3)c21
InChIInChI=1S/C23H19N3O5.CH5N/c1-25-21-16(5-3-13-31-17-9-7-15(14-27)8-10-17)4-2-6-18(21)26(23(25)30)19-11-12-20(28)24-22(19)29;1-2/h2,4,6-10,14,19H,11-13H2,1H3,(H,24,28,29);2H2,1H3
InChIKeyXESORFNJNMQNIA-UHFFFAOYSA-N
XLogP1.14
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120703
3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170085058
[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate
CID 138695812
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350
tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate
CID 166118450
benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate
CID 166118627
tert-butyl N-[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]-N-methylcarbamate
CID 138694305
3-[4-[3-[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168931828
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138727632

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine?
The IUPAC name of 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine (CID 178055558) is 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine.
What is the SMILES notation for 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine?
The canonical SMILES for 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine is CN.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOc3ccc(C=O)cc3)c21.
What is the InChIKey of 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine?
The InChIKey is XESORFNJNMQNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5.CH5N/c1-25-21-16(5-3-13-31-17-9-7-15(14-27)8-10-17)4-2-6-18(21)26(23(25)30)19-11-12-20(28)24-22(19)29;1-2/h2,4,6-10,14,19H,11-13H2,1H3,(H,24,28,29);2H2,1H3.
What are the key properties of 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine?
4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine has a molecular weight of 448.48 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine is sourced from PubChem (CID 178055558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).