[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate

C31H37N3O5 — CID 3958228

About [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate

[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate (PubChem CID 3958228) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
• PubChem CID: 3958228
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
• SMILES: COc1cc(OC)cc(C(=O)Oc2ccc(-c3nc4ccccn4c3NC(C)(C)CC(C)(C)C)cc2OC)c1
• InChI: InChI=1S/C31H37N3O5/c1-30(2,3)19-31(4,5)33-28-27(32-26-11-9-10-14-34(26)28)20-12-13-24(25(17-20)38-8)39-29(35)21-15-22(36-6)18-23(16-21)37-7/h9-18,33H,19H2,1-8H3
• InChIKey: RIRFVHUEQFSWPC-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?

The IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate (CID 3958228) is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate.

What is the SMILES notation for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?

The canonical SMILES for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc(-c3nc4ccccn4c3NC(C)(C)CC(C)(C)C)cc2OC)c1.

What is the InChIKey of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?

The InChIKey is RIRFVHUEQFSWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-30(2,3)19-31(4,5)33-28-27(32-26-11-9-10-14-34(26)28)20-12-13-24(25(17-20)38-8)39-29(35)21-15-22(36-6)18-23(16-21)37-7/h9-18,33H,19H2,1-8H3.

What are the key properties of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate?

[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate has a molecular weight of 531.65 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 3958228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).