tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate

C24H32N4O5 — CID 164567017

IUPACtert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(c1)n(C1CCC(=O)NC1=O)c(=O)n2C
InChIInChI=1S/C24H32N4O5/c1-14-12-16(15-8-10-27(11-9-15)23(32)33-24(2,3)4)20-18(13-14)28(22(31)26(20)5)17-6-7-19(29)25-21(17)30/h12-13,15,17H,6-11H2,1-5H3,(H,25,29,30)
InChIKeyPKXWWKWFIBCGQK-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate (PubChem CID 164567017) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
PubChem CID164567017
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(c1)n(C1CCC(=O)NC1=O)c(=O)n2C
InChIInChI=1S/C24H32N4O5/c1-14-12-16(15-8-10-27(11-9-15)23(32)33-24(2,3)4)20-18(13-14)28(22(31)26(20)5)17-6-7-19(29)25-21(17)30/h12-13,15,17H,6-11H2,1-5H3,(H,25,29,30)
InChIKeyPKXWWKWFIBCGQK-UHFFFAOYSA-N
XLogP2.74
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate (CID 164567017) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(c1)n(C1CCC(=O)NC1=O)c(=O)n2C.
What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?
The InChIKey is PKXWWKWFIBCGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-14-12-16(15-8-10-27(11-9-15)23(32)33-24(2,3)4)20-18(13-14)28(22(31)26(20)5)17-6-7-19(29)25-21(17)30/h12-13,15,17H,6-11H2,1-5H3,(H,25,29,30).
What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164567017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).