[4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate

C29H28N4O5 — CID 172515350

About [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate

[4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate (PubChem CID 172515350) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate.

Molecular Properties

• Compound Name: [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate
• PubChem CID: 172515350
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCOC(OC=O)C4)cc3)cc2)on1
• InChI: InChI=1S/C29H28N4O5/c1-21(35)29-30-12-13-33(29)18-26-16-27(38-31-26)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)17-32-14-15-36-28(19-32)37-20-34/h4-13,16,20-21,28,35H,14-15,17-19H2,1H3/t21-,28?/m0/s1
• InChIKey: AWKWNNFFMIPTRB-QDLLFRBVSA-N
• XLogP: 3.37
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate?

The IUPAC name of [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate (CID 172515350) is [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate.

What is the SMILES notation for [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate?

The canonical SMILES for [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCOC(OC=O)C4)cc3)cc2)on1.

What is the InChIKey of [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate?

The InChIKey is AWKWNNFFMIPTRB-QDLLFRBVSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-21(35)29-30-12-13-33(29)18-26-16-27(38-31-26)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)17-32-14-15-36-28(19-32)37-20-34/h4-13,16,20-21,28,35H,14-15,17-19H2,1H3/t21-,28?/m0/s1.

What are the key properties of [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate?

[4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate has a molecular weight of 512.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]morpholin-2-yl] formate is sourced from PubChem (CID 172515350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).