5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one

C40H54N8O3 — CID 161345765

IUPAC5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCC(=O)N1CC2CCC1C=C2c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4)nc21
InChIInChI=1S/C21H28N4O2.C19H26N4O/c1-13(26)24-11-14-6-7-15(24)10-16(14)17-8-9-18-19(22-17)23(5)20(27)25(18)12-21(2,3)4;1-19(2,3)11-23-16-8-7-15(21-17(16)22(4)18(23)24)14-9-13-6-5-12(14)10-20-13/h8-10,14-15H,6-7,11-12H2,1-5H3;7-9,12-13,20H,5-6,10-11H2,1-4H3
InChIKeyVNGPRVOZMOHTJD-UHFFFAOYSA-N
MW694.93 g/mol
LogP5.35
Rot. Bonds4

About 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one

5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 161345765) has the molecular formula C40H54N8O3 and a molecular weight of 694.93 g/mol. Its IUPAC name is 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID161345765
Molecular FormulaC40H54N8O3
Molecular Weight694.93 g/mol
Exact Mass694.43
IUPAC Name5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCC(=O)N1CC2CCC1C=C2c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4)nc21
InChIInChI=1S/C21H28N4O2.C19H26N4O/c1-13(26)24-11-14-6-7-15(24)10-16(14)17-8-9-18-19(22-17)23(5)20(27)25(18)12-21(2,3)4;1-19(2,3)11-23-16-8-7-15(21-17(16)22(4)18(23)24)14-9-13-6-5-12(14)10-20-13/h8-10,14-15H,6-7,11-12H2,1-5H3;7-9,12-13,20H,5-6,10-11H2,1-4H3
InChIKeyVNGPRVOZMOHTJD-UHFFFAOYSA-N
XLogP5.35
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.93
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one (CID 161345765) is 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one is CC(=O)N1CC2CCC1C=C2c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4)nc21.
What is the InChIKey of 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is VNGPRVOZMOHTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C19H26N4O/c1-13(26)24-11-14-6-7-15(24)10-16(14)17-8-9-18-19(22-17)23(5)20(27)25(18)12-21(2,3)4;1-19(2,3)11-23-16-8-7-15(21-17(16)22(4)18(23)24)14-9-13-6-5-12(14)10-20-13/h8-10,14-15H,6-7,11-12H2,1-5H3;7-9,12-13,20H,5-6,10-11H2,1-4H3.
What are the key properties of 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 694.93 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 161345765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).