tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate

C26H35N3O5 — CID 155170182

IUPACtert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-23(31)15-17-7-5-16(6-8-17)13-18-9-10-19-21(14-18)28(4)25(33)29(19)20-11-12-22(30)27-24(20)32/h9-10,14,16-17,20H,5-8,11-13,15H2,1-4H3,(H,27,30,32)
InChIKeyXRZCPMJNWLZNJI-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate

tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate (PubChem CID 155170182) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate
PubChem CID155170182
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-23(31)15-17-7-5-16(6-8-17)13-18-9-10-19-21(14-18)28(4)25(33)29(19)20-11-12-22(30)27-24(20)32/h9-10,14,16-17,20H,5-8,11-13,15H2,1-4H3,(H,27,30,32)
InChIKeyXRZCPMJNWLZNJI-UHFFFAOYSA-N
XLogP3.40
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate with MolForge

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Related Compounds

2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
CID 155189625
3-[5-[[4-(2,2-dihydroxyethyl)cyclohexyl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166754498
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
tert-butyl (2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 176736479
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
tert-butyl 3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pyrazol-1-yl]propanoate
CID 156507567
tert-butyl 2-[(3S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperazin-1-yl]acetate
CID 166549579
tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
CID 156508005
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
3-[5-[3-[3-(3-aminopropoxy)-2,2-dimethylpropoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 138695722
3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate (CID 155170182) is tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate?
The InChIKey is XRZCPMJNWLZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-26(2,3)34-23(31)15-17-7-5-16(6-8-17)13-18-9-10-19-21(14-18)28(4)25(33)29(19)20-11-12-22(30)27-24(20)32/h9-10,14,16-17,20H,5-8,11-13,15H2,1-4H3,(H,27,30,32).
What are the key properties of tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate?
tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate has a molecular weight of 469.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate is sourced from PubChem (CID 155170182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).