1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol

C23H25N5O2 — CID 166757314

About 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol

1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol (PubChem CID 166757314) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
• PubChem CID: 166757314
• Molecular Formula: C23H25N5O2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.20
• IUPAC Name: 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
• SMILES: CC(O)c1nccn1C(CN)c1cc(-c2ccc(C#CC34CC(N)(C3)C4)cc2)on1
• InChI: InChI=1S/C23H25N5O2/c1-15(29)21-26-8-9-28(21)19(11-24)18-10-20(30-27-18)17-4-2-16(3-5-17)6-7-22-12-23(25,13-22)14-22/h2-5,8-10,15,19,29H,11-14,24-25H2,1H3
• InChIKey: ATXTWHCFRCUOJD-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 116.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?

The IUPAC name of 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol (CID 166757314) is 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol.

What is the SMILES notation for 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?

The canonical SMILES for 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol is CC(O)c1nccn1C(CN)c1cc(-c2ccc(C#CC34CC(N)(C3)C4)cc2)on1.

What is the InChIKey of 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?

The InChIKey is ATXTWHCFRCUOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15(29)21-26-8-9-28(21)19(11-24)18-10-20(30-27-18)17-4-2-16(3-5-17)6-7-22-12-23(25,13-22)14-22/h2-5,8-10,15,19,29H,11-14,24-25H2,1H3.

What are the key properties of 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?

1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol has a molecular weight of 403.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 166757314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).