tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate

C32H42N6O6 — CID 138686937

About tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 138686937) has the molecular formula C32H42N6O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 138686937
• Molecular Formula: C32H42N6O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.32
• IUPAC Name: tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: COc1cc(-c2c(C(C)C)c3nc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)cn2ncnc12
• InChI: InChI=1S/C32H42N6O6/c1-19(2)25-26-22(10-11-24(35-26)42-21-12-14-36(15-13-21)29(39)43-31(3,4)5)38(30(40)44-32(6,7)8)27(25)20-16-23(41-9)28-33-18-34-37(28)17-20/h10-11,16-19,21H,12-15H2,1-9H3
• InChIKey: QAWBAVHIOMWRIJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 122.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate (CID 138686937) is tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate is COc1cc(-c2c(C(C)C)c3nc(OC4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)cn2ncnc12.

What is the InChIKey of tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is QAWBAVHIOMWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6/c1-19(2)25-26-22(10-11-24(35-26)42-21-12-14-36(15-13-21)29(39)43-31(3,4)5)38(30(40)44-32(6,7)8)27(25)20-16-23(41-9)28-33-18-34-37(28)17-20/h10-11,16-19,21H,12-15H2,1-9H3.

What are the key properties of tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate?

tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-propan-2-ylpyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 138686937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).