tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate

C19H20BrN3O3 — CID 66699891

IUPACtert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate
SMILESCC(c1ccccc1)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C19H20BrN3O3/c1-12(13-8-6-5-7-9-13)22-15-10-14(20)11-21-16(15)23(17(22)24)18(25)26-19(2,3)4/h5-12H,1-4H3
InChIKeyDDWBKTFTGYORQA-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate

tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate (PubChem CID 66699891) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate
PubChem CID66699891
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Nametert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate
SMILESCC(c1ccccc1)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C19H20BrN3O3/c1-12(13-8-6-5-7-9-13)22-15-10-14(20)11-21-16(15)23(17(22)24)18(25)26-19(2,3)4/h5-12H,1-4H3
InChIKeyDDWBKTFTGYORQA-UHFFFAOYSA-N
XLogP4.35
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate (CID 66699891) is tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate is CC(c1ccccc1)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate?
The InChIKey is DDWBKTFTGYORQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-12(13-8-6-5-7-9-13)22-15-10-14(20)11-21-16(15)23(17(22)24)18(25)26-19(2,3)4/h5-12H,1-4H3.
What are the key properties of tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate?
tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate has a molecular weight of 418.29 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-oxo-1-(1-phenylethyl)imidazo[4,5-b]pyridine-3-carboxylate is sourced from PubChem (CID 66699891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).