2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine

C35H39N9O3 — CID 159826709

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 159826709) has the molecular formula C35H39N9O3 and a molecular weight of 633.76 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine
• PubChem CID: 159826709
• Molecular Formula: C35H39N9O3
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.32
• IUPAC Name: 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine
• SMILES: Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1C#N.Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Oc1ccccc1
• InChI: InChI=1S/C20H22N4O2.C15H17N5O/c1-14-17(25-16-5-3-2-4-6-16)13-18-19(21-14)22-20(26-18)24-12-11-23-9-7-15(24)8-10-23;1-10-11(9-16)8-13-14(17-10)18-15(21-13)20-7-6-19-4-2-12(20)3-5-19/h2-6,13,15H,7-12H2,1H3;8,12H,2-7H2,1H3
• InChIKey: NMXVDGLCQNFTIZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 123.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine?

The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine (CID 159826709) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine.

What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine?

The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine is Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1C#N.Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Oc1ccccc1.

What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine?

The InChIKey is NMXVDGLCQNFTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.C15H17N5O/c1-14-17(25-16-5-3-2-4-6-16)13-18-19(21-14)22-20(26-18)24-12-11-23-9-7-15(24)8-10-23;1-10-11(9-16)8-13-14(17-10)18-15(21-13)20-7-6-19-4-2-12(20)3-5-19/h2-6,13,15H,7-12H2,1H3;8,12H,2-7H2,1H3.

What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine?

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 633.76 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine-6-carbonitrile;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-6-phenoxy-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 159826709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).