tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate

C24H30N4O5 — CID 166118450

IUPACtert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCCCCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C24H30N4O5/c1-24(2,3)33-22(31)25-15-8-6-5-7-10-16-11-9-12-17-20(16)27(4)23(32)28(17)18-13-14-19(29)26-21(18)30/h9,11-12,18H,5-6,8,13-15H2,1-4H3,(H,25,31)(H,26,29,30)
InChIKeyOUZZGRKLCRORHC-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.36
Rot. Bonds5

About tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate

tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate (PubChem CID 166118450) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate
PubChem CID166118450
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nametert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCCCCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C24H30N4O5/c1-24(2,3)33-22(31)25-15-8-6-5-7-10-16-11-9-12-17-20(16)27(4)23(32)28(17)18-13-14-19(29)26-21(18)30/h9,11-12,18H,5-6,8,13-15H2,1-4H3,(H,25,31)(H,26,29,30)
InChIKeyOUZZGRKLCRORHC-UHFFFAOYSA-N
XLogP2.36
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
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
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-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156860774
[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 N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate
CID 156860779
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
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate?
The IUPAC name of tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate (CID 166118450) is tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCCCCNC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate?
The InChIKey is OUZZGRKLCRORHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-24(2,3)33-22(31)25-15-8-6-5-7-10-16-11-9-12-17-20(16)27(4)23(32)28(17)18-13-14-19(29)26-21(18)30/h9,11-12,18H,5-6,8,13-15H2,1-4H3,(H,25,31)(H,26,29,30).
What are the key properties of tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate?
tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate is sourced from PubChem (CID 166118450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).