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

C37H36N4O5 — CID 67909999

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

tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67909999) has the molecular formula C37H36N4O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67909999
• Molecular Formula: C37H36N4O5
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.27
• IUPAC Name: tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCCc1nc2cc(N3C(=O)c4ccccc4C3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C37H36N4O5/c1-6-7-16-32-39-29-21-30(41-34(42)27-13-8-9-14-28(27)35(41)43)23(2)38-33(29)40(32)22-24-17-19-25(20-18-24)26-12-10-11-15-31(26)45-36(44)46-37(3,4)5/h8-15,17-21H,6-7,16,22H2,1-5H3
• InChIKey: OROMMKLXEWSOEX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (CID 67909999) is tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-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-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is CCCCc1nc2cc(N3C(=O)c4ccccc4C3=O)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

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

The InChIKey is OROMMKLXEWSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O5/c1-6-7-16-32-39-29-21-30(41-34(42)27-13-8-9-14-28(27)35(41)43)23(2)38-33(29)40(32)22-24-17-19-25(20-18-24)26-12-10-11-15-31(26)45-36(44)46-37(3,4)5/h8-15,17-21H,6-7,16,22H2,1-5H3.

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

tert-butyl [2-[4-[[2-butyl-6-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 616.72 g/mol, XLogP of 7.91, 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-(1,3-dioxoisoindol-2-yl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67909999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).