3-[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]-3-oxopropanenitrile

C26H25N5O3 — CID 171488122

About 3-[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]-3-oxopropanenitrile

3-[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]-3-oxopropanenitrile (PubChem CID 171488122) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[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]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[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]-3-oxopropanenitrile
• PubChem CID: 171488122
• Molecular Formula: C26H25N5O3
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.20
• IUPAC Name: 3-[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]-3-oxopropanenitrile
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CC4(C3)CN(C(=O)CC#N)C4)cc2)on1
• InChI: InChI=1S/C26H25N5O3/c1-18(32)25-28-10-11-30(25)15-22-12-23(34-29-22)21-6-4-19(5-7-21)2-3-20-13-26(14-20)16-31(17-26)24(33)8-9-27/h4-7,10-12,18,20,32H,8,13-17H2,1H3/t18-/m0/s1
• InChIKey: XLQHFFWRLPMRMZ-SFHVURJKSA-N
• XLogP: 3.14
• TPSA: 108.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
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 3-[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]-3-oxopropanenitrile?

The IUPAC name of 3-[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]-3-oxopropanenitrile (CID 171488122) is 3-[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]-3-oxopropanenitrile.

What is the SMILES notation for 3-[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]-3-oxopropanenitrile?

The canonical SMILES for 3-[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]-3-oxopropanenitrile is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CC4(C3)CN(C(=O)CC#N)C4)cc2)on1.

What is the InChIKey of 3-[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]-3-oxopropanenitrile?

The InChIKey is XLQHFFWRLPMRMZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-18(32)25-28-10-11-30(25)15-22-12-23(34-29-22)21-6-4-19(5-7-21)2-3-20-13-26(14-20)16-31(17-26)24(33)8-9-27/h4-7,10-12,18,20,32H,8,13-17H2,1H3/t18-/m0/s1.

What are the key properties of 3-[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]-3-oxopropanenitrile?

3-[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]-3-oxopropanenitrile has a molecular weight of 455.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-3-oxopropanenitrile is sourced from PubChem (CID 171488122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).