2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide

C25H27N5O3 — CID 171488219

About 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide

2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide (PubChem CID 171488219) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide
• PubChem CID: 171488219
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CC4(C3)CN(CC(N)=O)C4)cc2)on1
• InChI: InChI=1S/C25H27N5O3/c1-17(31)24-27-8-9-30(24)13-21-10-22(33-28-21)20-6-4-18(5-7-20)2-3-19-11-25(12-19)15-29(16-25)14-23(26)32/h4-10,17,19,31H,11-16H2,1H3,(H2,26,32)/t17-/m0/s1
• InChIKey: DMKIUHGHJITIBM-KRWDZBQOSA-N
• XLogP: 2.19
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
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 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?

The IUPAC name of 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide (CID 171488219) is 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide.

What is the SMILES notation for 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?

The canonical SMILES for 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CC4(C3)CN(CC(N)=O)C4)cc2)on1.

What is the InChIKey of 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?

The InChIKey is DMKIUHGHJITIBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17(31)24-27-8-9-30(24)13-21-10-22(33-28-21)20-6-4-18(5-7-20)2-3-19-11-25(12-19)15-29(16-25)14-23(26)32/h4-10,17,19,31H,11-16H2,1H3,(H2,26,32)/t17-/m0/s1.

What are the key properties of 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide?

2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide has a molecular weight of 445.52 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide is sourced from PubChem (CID 171488219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).