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

C36H44N6O5 — CID 67910633

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

tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67910633) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67910633
• Molecular Formula: C36H44N6O5
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.34
• IUPAC Name: tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCCc1nc2cc(N3CCCN(C(=O)N(C)C)C3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H44N6O5/c1-8-9-15-31-38-28-22-29(40-20-12-21-41(34(40)44)33(43)39(6)7)24(2)37-32(28)42(31)23-25-16-18-26(19-17-25)27-13-10-11-14-30(27)46-35(45)47-36(3,4)5/h10-11,13-14,16-19,22H,8-9,12,15,20-21,23H2,1-7H3
• InChIKey: YJXKUHGFPUUAPJ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 110.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (CID 67910633) is tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

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

The canonical SMILES for tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is CCCCc1nc2cc(N3CCCN(C(=O)N(C)C)C3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

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

The InChIKey is YJXKUHGFPUUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5/c1-8-9-15-31-38-28-22-29(40-20-12-21-41(34(40)44)33(43)39(6)7)24(2)37-32(28)42(31)23-25-16-18-26(19-17-25)27-13-10-11-14-30(27)46-35(45)47-36(3,4)5/h10-11,13-14,16-19,22H,8-9,12,15,20-21,23H2,1-7H3.

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

tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 640.79 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[2-butyl-6-[3-(dimethylcarbamoyl)-2-oxo-1,3-diazinan-1-yl]-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67910633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).