ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate

C38H52BBrN6O12 — CID 162071282

IUPACditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)OC(=O)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C22H32BN3O7.C16H20BrN3O5/c1-19(2,3)30-17(28)25-14-11-13(23-32-21(7,8)22(9,10)33-23)12-24-15(14)26(16(25)27)18(29)31-20(4,5)6;1-15(2,3)24-13(22)19-10-7-9(17)8-18-11(10)20(12(19)21)14(23)25-16(4,5)6/h11-12H,1-10H3;7-8H,1-6H3
InChIKeyZBCQTBWYFBUFHK-UHFFFAOYSA-N
MW875.58 g/mol
LogP6.59
Rot. Bonds1

About ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate

ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate (PubChem CID 162071282) has the molecular formula C38H52BBrN6O12 and a molecular weight of 875.58 g/mol. Its IUPAC name is ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate
PubChem CID162071282
Molecular FormulaC38H52BBrN6O12
Molecular Weight875.58 g/mol
Exact Mass874.29
IUPAC Nameditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)OC(=O)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21
InChIInChI=1S/C22H32BN3O7.C16H20BrN3O5/c1-19(2,3)30-17(28)25-14-11-13(23-32-21(7,8)22(9,10)33-23)12-24-15(14)26(16(25)27)18(29)31-20(4,5)6;1-15(2,3)24-13(22)19-10-7-9(17)8-18-11(10)20(12(19)21)14(23)25-16(4,5)6/h11-12H,1-10H3;7-8H,1-6H3
InChIKeyZBCQTBWYFBUFHK-UHFFFAOYSA-N
XLogP6.59
TPSA203.30 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.58
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 164886180
tert-butyl 6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridine-3-carboxylate
CID 171465718
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
tert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 164553791
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129353879
tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 140747680
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate (CID 162071282) is ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate is CC(C)(C)OC(=O)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)OC(=O)n1c(=O)n(C(=O)OC(C)(C)C)c2ncc(Br)cc21.
What is the InChIKey of ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate?
The InChIKey is ZBCQTBWYFBUFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BN3O7.C16H20BrN3O5/c1-19(2,3)30-17(28)25-14-11-13(23-32-21(7,8)22(9,10)33-23)12-24-15(14)26(16(25)27)18(29)31-20(4,5)6;1-15(2,3)24-13(22)19-10-7-9(17)8-18-11(10)20(12(19)21)14(23)25-16(4,5)6/h11-12H,1-10H3;7-8H,1-6H3.
What are the key properties of ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate?
ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate has a molecular weight of 875.58 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate is sourced from PubChem (CID 162071282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).