diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate

C26H33N3O4 — CID 10647248

About diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate

diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate (PubChem CID 10647248) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
• PubChem CID: 10647248
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)C(C)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
• InChI: InChI=1S/C26H33N3O4/c1-7-21-28-23-16(4)14-17(5)27-24(23)29(21)15-19-10-12-20(13-11-19)18(6)22(25(30)32-8-2)26(31)33-9-3/h10-14,18,22H,7-9,15H2,1-6H3
• InChIKey: VXBKORZFMUTLQM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?

The IUPAC name of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate (CID 10647248) is diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate.

What is the SMILES notation for diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?

The canonical SMILES for diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1.

What is the InChIKey of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?

The InChIKey is VXBKORZFMUTLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-7-21-28-23-16(4)14-17(5)27-24(23)29(21)15-19-10-12-20(13-11-19)18(6)22(25(30)32-8-2)26(31)33-9-3/h10-14,18,22H,7-9,15H2,1-6H3.

What are the key properties of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?

diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate has a molecular weight of 451.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate is sourced from PubChem (CID 10647248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).