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

C33H31N5O4 — CID 67909983

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

[2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67909983) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate
• PubChem CID: 67909983
• Molecular Formula: C33H31N5O4
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.24
• IUPAC Name: [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate
• SMILES: Cc1nc2c(cc1N1CCCN(Cc3ccccc3)C1=O)nc(C)n2Cc1ccc(-c2ccccc2OC(=O)O)cc1
• InChI: InChI=1S/C33H31N5O4/c1-22-29(37-18-8-17-36(32(37)39)20-24-9-4-3-5-10-24)19-28-31(34-22)38(23(2)35-28)21-25-13-15-26(16-14-25)27-11-6-7-12-30(27)42-33(40)41/h3-7,9-16,19H,8,17-18,20-21H2,1-2H3,(H,40,41)
• InChIKey: XRADJGUDXNYPTM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate?

The IUPAC name of [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67909983) is [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate.

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

The canonical SMILES for [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate is Cc1nc2c(cc1N1CCCN(Cc3ccccc3)C1=O)nc(C)n2Cc1ccc(-c2ccccc2OC(=O)O)cc1.

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

The InChIKey is XRADJGUDXNYPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-22-29(37-18-8-17-36(32(37)39)20-24-9-4-3-5-10-24)19-28-31(34-22)38(23(2)35-28)21-25-13-15-26(16-14-25)27-11-6-7-12-30(27)42-33(40)41/h3-7,9-16,19H,8,17-18,20-21H2,1-2H3,(H,40,41).

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

[2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 561.64 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-2,5-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67909983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).