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

C33H40N4O4 — CID 67910008

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

[2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate (PubChem CID 67910008) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is [2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
• PubChem CID: 67910008
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: [2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
• SMILES: CCCCc1nc2cc(NC(=O)CCC)c(C)nc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H40N4O4/c1-7-9-15-29-35-27-20-26(36-30(38)12-8-2)22(3)34-31(27)37(29)21-23-16-18-24(19-17-23)25-13-10-11-14-28(25)40-32(39)41-33(4,5)6/h10-11,13-14,16-20H,7-9,12,15,21H2,1-6H3,(H,36,38)
• InChIKey: LDHLOLJHYXMOJE-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
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-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate?

The IUPAC name of [2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate (CID 67910008) is [2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate.

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

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

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

The InChIKey is LDHLOLJHYXMOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-7-9-15-29-35-27-20-26(36-30(38)12-8-2)22(3)34-31(27)37(29)21-23-16-18-24(19-17-23)25-13-10-11-14-28(25)40-32(39)41-33(4,5)6/h10-11,13-14,16-20H,7-9,12,15,21H2,1-6H3,(H,36,38).

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

[2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate has a molecular weight of 556.71 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 67910008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).