3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one

C15H22BN3O3 — CID 70801534

IUPAC3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)cnc21
InChIInChI=1S/C15H22BN3O3/c1-9(2)19-12-11(18-13(19)20)7-10(8-17-12)16-21-14(3,4)15(5,6)22-16/h7-9H,1-6H3,(H,18,20)
InChIKeyHLVAMZGIALTHBB-UHFFFAOYSA-N
MW303.17 g/mol
LogP1.60
Rot. Bonds2

About 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one

3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 70801534) has the molecular formula C15H22BN3O3 and a molecular weight of 303.17 g/mol. Its IUPAC name is 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID70801534
Molecular FormulaC15H22BN3O3
Molecular Weight303.17 g/mol
Exact Mass303.18
IUPAC Name3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)cnc21
InChIInChI=1S/C15H22BN3O3/c1-9(2)19-12-11(18-13(19)20)7-10(8-17-12)16-21-14(3,4)15(5,6)22-16/h7-9H,1-6H3,(H,18,20)
InChIKeyHLVAMZGIALTHBB-UHFFFAOYSA-N
XLogP1.60
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one (CID 70801534) is 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one is CC(C)n1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)cnc21.
What is the InChIKey of 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is HLVAMZGIALTHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O3/c1-9(2)19-12-11(18-13(19)20)7-10(8-17-12)16-21-14(3,4)15(5,6)22-16/h7-9H,1-6H3,(H,18,20).
What are the key properties of 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one?
3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 303.17 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 70801534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).