6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C41H40N14O8 — CID 156518424

About 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one

6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 156518424) has the molecular formula C41H40N14O8 and a molecular weight of 856.86 g/mol. Its IUPAC name is 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

• Compound Name: 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one
• PubChem CID: 156518424
• Molecular Formula: C41H40N14O8
• Molecular Weight: 856.86 g/mol
• Exact Mass: 856.32
• IUPAC Name: 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one
• SMILES: CCN1Cc2ccc(COc3nn4c(-c5cc(Cc6cc(COc7nn8c(-c9cc(C)on9)nnc8cc7OC)nc7c6CN(CCOC)C7)on5)nnc4cc3OC)nc2C1=O
• InChI: InChI=1S/C41H40N14O8/c1-6-53-17-23-7-8-25(43-36(23)41(53)56)20-60-39-32(58-4)15-35-45-47-38(55(35)48-39)30-14-27(63-51-30)13-24-12-26(42-31-19-52(9-10-57-3)18-28(24)31)21-61-40-33(59-5)16-34-44-46-37(54(34)49-40)29-11-22(2)62-50-29/h7-8,11-12,14-16H,6,9-10,13,17-21H2,1-5H3
• InChIKey: DOOBLBUNMQWNMP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 233.70 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.86
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

The IUPAC name of 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 156518424) is 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

What is the SMILES notation for 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

The canonical SMILES for 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one is CCN1Cc2ccc(COc3nn4c(-c5cc(Cc6cc(COc7nn8c(-c9cc(C)on9)nnc8cc7OC)nc7c6CN(CCOC)C7)on5)nnc4cc3OC)nc2C1=O.

What is the InChIKey of 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

The InChIKey is DOOBLBUNMQWNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N14O8/c1-6-53-17-23-7-8-25(43-36(23)41(53)56)20-60-39-32(58-4)15-35-45-47-38(55(35)48-39)30-14-27(63-51-30)13-24-12-26(42-31-19-52(9-10-57-3)18-28(24)31)21-61-40-33(59-5)16-34-44-46-37(54(34)49-40)29-11-22(2)62-50-29/h7-8,11-12,14-16H,6,9-10,13,17-21H2,1-5H3.

What are the key properties of 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one?

6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 856.86 g/mol, XLogP of 3.67, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-2-[[7-methoxy-3-[5-[[6-(2-methoxyethyl)-2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-1,2-oxazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 156518424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).