tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate

C20H24N4O5 — CID 171588131

IUPACtert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc3c(c21)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H24N4O5/c1-20(2,3)29-19(28)23-9-11-5-6-13-16(12(11)10-23)22(4)18(27)24(13)14-7-8-15(25)21-17(14)26/h5-6,14H,7-10H2,1-4H3,(H,21,25,26)
InChIKeyWSNYOYDQGHIRFB-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate

tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate (PubChem CID 171588131) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate
PubChem CID171588131
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc3c(c21)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H24N4O5/c1-20(2,3)29-19(28)23-9-11-5-6-13-16(12(11)10-23)22(4)18(27)24(13)14-7-8-15(25)21-17(14)26/h5-6,14H,7-10H2,1-4H3,(H,21,25,26)
InChIKeyWSNYOYDQGHIRFB-UHFFFAOYSA-N
XLogP1.57
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate
CID 171588214
tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164567394
tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
CID 169120910
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167471187
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 164567017
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidine-1-carboxylate
CID 146599088
tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 169120443
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
CID 156861046
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate
CID 170735861
tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate?
The IUPAC name of tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate (CID 171588131) is tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate?
The canonical SMILES for tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc3c(c21)CN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate?
The InChIKey is WSNYOYDQGHIRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-20(2,3)29-19(28)23-9-11-5-6-13-16(12(11)10-23)22(4)18(27)24(13)14-7-8-15(25)21-17(14)26/h5-6,14H,7-10H2,1-4H3,(H,21,25,26).
What are the key properties of tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate?
tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate is sourced from PubChem (CID 171588131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).