1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol

C33H36N4O4 — CID 167451769

About 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol

1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol (PubChem CID 167451769) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol
• PubChem CID: 167451769
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol
• SMILES: C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(N4CCC(O)CC4)cc3)cc2)on1
• InChI: InChI=1S/C33H36N4O4/c1-24(40-32-4-2-3-21-39-32)33-34-17-20-37(33)23-28-22-31(41-35-28)27-11-7-25(8-12-27)5-6-26-9-13-29(14-10-26)36-18-15-30(38)16-19-36/h7-14,17,20,22,24,30,32,38H,2-4,15-16,18-19,21,23H2,1H3/t24-,32?/m0/s1
• InChIKey: CCAGDACVNJJRPX-RUBXLXHKSA-N
• XLogP: 5.55
• TPSA: 85.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol?

The IUPAC name of 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol (CID 167451769) is 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol.

What is the SMILES notation for 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol?

The canonical SMILES for 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(N4CCC(O)CC4)cc3)cc2)on1.

What is the InChIKey of 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol?

The InChIKey is CCAGDACVNJJRPX-RUBXLXHKSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-24(40-32-4-2-3-21-39-32)33-34-17-20-37(33)23-28-22-31(41-35-28)27-11-7-25(8-12-27)5-6-26-9-13-29(14-10-26)36-18-15-30(38)16-19-36/h7-14,17,20,22,24,30,32,38H,2-4,15-16,18-19,21,23H2,1H3/t24-,32?/m0/s1.

What are the key properties of 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol?

1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol has a molecular weight of 552.68 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]piperidin-4-ol is sourced from PubChem (CID 167451769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).