3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine

C27H29N5O6 — CID 137404904

About 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine

3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine (PubChem CID 137404904) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine
• PubChem CID: 137404904
• Molecular Formula: C27H29N5O6
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.21
• IUPAC Name: 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine
• SMILES: COc1ccc(C2COc3cc(Cn4cnc5cc(N6CC(OC)C6)cnc54)cc(OC)c3O2)c(OC)n1
• InChI: InChI=1S/C27H29N5O6/c1-33-18-12-31(13-18)17-9-20-26(28-10-17)32(15-29-20)11-16-7-21(34-2)25-22(8-16)37-14-23(38-25)19-5-6-24(35-3)30-27(19)36-4/h5-10,15,18,23H,11-14H2,1-4H3
• InChIKey: LJHTYWIJBYXLRF-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 102.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine?

The IUPAC name of 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine (CID 137404904) is 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine?

The canonical SMILES for 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine is COc1ccc(C2COc3cc(Cn4cnc5cc(N6CC(OC)C6)cnc54)cc(OC)c3O2)c(OC)n1.

What is the InChIKey of 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine?

The InChIKey is LJHTYWIJBYXLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-33-18-12-31(13-18)17-9-20-26(28-10-17)32(15-29-20)11-16-7-21(34-2)25-22(8-16)37-14-23(38-25)19-5-6-24(35-3)30-27(19)36-4/h5-10,15,18,23H,11-14H2,1-4H3.

What are the key properties of 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine?

3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine has a molecular weight of 519.56 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2,6-dimethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(3-methoxyazetidin-1-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 137404904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).