[2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate

C39H43N5O4 — CID 67910415

About [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate

[2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate (PubChem CID 67910415) has the molecular formula C39H43N5O4 and a molecular weight of 645.80 g/mol. Its IUPAC name is [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
• PubChem CID: 67910415
• Molecular Formula: C39H43N5O4
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.33
• IUPAC Name: [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
• SMILES: CCCc1nc2cc(N3CCCN(Cc4ccccc4)C3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H43N5O4/c1-6-13-35-41-32-24-33(43-23-12-22-42(37(43)45)25-28-14-8-7-9-15-28)27(2)40-36(32)44(35)26-29-18-20-30(21-19-29)31-16-10-11-17-34(31)47-38(46)48-39(3,4)5/h7-11,14-21,24H,6,12-13,22-23,25-26H2,1-5H3
• InChIKey: WGNPRYXKLVISTN-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate?

The IUPAC name of [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate (CID 67910415) is [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate.

What is the SMILES notation for [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate?

The canonical SMILES for [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate is CCCc1nc2cc(N3CCCN(Cc4ccccc4)C3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate?

The InChIKey is WGNPRYXKLVISTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O4/c1-6-13-35-41-32-24-33(43-23-12-22-42(37(43)45)25-28-14-8-7-9-15-28)27(2)40-36(32)44(35)26-29-18-20-30(21-19-29)31-16-10-11-17-34(31)47-38(46)48-39(3,4)5/h7-11,14-21,24H,6,12-13,22-23,25-26H2,1-5H3.

What are the key properties of [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate?

[2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate has a molecular weight of 645.80 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-5-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 67910415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).