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

C39H54N8O4S — CID 159630568

IUPAC5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide
SMILESCN1CC2CCC1C=C2c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4)nc21.O=S=O
InChIInChI=1S/C20H28N4O.C19H26N4O.O2S/c1-20(2,3)12-24-17-9-8-16(21-18(17)23(5)19(24)25)15-10-14-7-6-13(15)11-22(14)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;1-3-2/h8-10,13-14H,6-7,11-12H2,1-5H3;7-9,12-13,20H,5-6,10-11H2,1-4H3;
InChIKeyMPBJXAPXLYWUCP-UHFFFAOYSA-N
MW730.98 g/mol
LogP4.76
Rot. Bonds4

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

5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide (PubChem CID 159630568) has the molecular formula C39H54N8O4S and a molecular weight of 730.98 g/mol. Its IUPAC name is 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide.

Molecular Properties

Compound Name5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide
PubChem CID159630568
Molecular FormulaC39H54N8O4S
Molecular Weight730.98 g/mol
Exact Mass730.40
IUPAC Name5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide
SMILESCN1CC2CCC1C=C2c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4)nc21.O=S=O
InChIInChI=1S/C20H28N4O.C19H26N4O.O2S/c1-20(2,3)12-24-17-9-8-16(21-18(17)23(5)19(24)25)15-10-14-7-6-13(15)11-22(14)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;1-3-2/h8-10,13-14H,6-7,11-12H2,1-5H3;7-9,12-13,20H,5-6,10-11H2,1-4H3;
InChIKeyMPBJXAPXLYWUCP-UHFFFAOYSA-N
XLogP4.76
TPSA129.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide?
The IUPAC name of 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide (CID 159630568) is 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide.
What is the SMILES notation for 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide?
The canonical SMILES for 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide is CN1CC2CCC1C=C2c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CC4CCC3CN4)nc21.O=S=O.
What is the InChIKey of 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide?
The InChIKey is MPBJXAPXLYWUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.C19H26N4O.O2S/c1-20(2,3)12-24-17-9-8-16(21-18(17)23(5)19(24)25)15-10-14-7-6-13(15)11-22(14)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;1-3-2/h8-10,13-14H,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-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide?
5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide has a molecular weight of 730.98 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azabicyclo[2.2.2]oct-5-en-5-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(2-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one;sulfur dioxide is sourced from PubChem (CID 159630568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).