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

C30H30N4O4 — CID 172515375

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

[1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate (PubChem CID 172515375) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is [1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate.

Molecular Properties

• Compound Name: [1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate
• PubChem CID: 172515375
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: [1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate
• SMILES: C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCC(OC=O)CC4)cc3)cc2)on1
• InChI: InChI=1S/C30H30N4O4/c1-22(36)30-31-14-17-34(30)20-27-18-29(38-32-27)26-10-8-24(9-11-26)3-2-23-4-6-25(7-5-23)19-33-15-12-28(13-16-33)37-21-35/h4-11,14,17-18,21-22,28,36H,12-13,15-16,19-20H2,1H3/t22-/m0/s1
• InChIKey: YITVERCFCQZYFS-QFIPXVFZSA-N
• XLogP: 4.18
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate (CID 172515375) is [1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate.

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

The canonical SMILES for [1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCC(OC=O)CC4)cc3)cc2)on1.

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

The InChIKey is YITVERCFCQZYFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-22(36)30-31-14-17-34(30)20-27-18-29(38-32-27)26-10-8-24(9-11-26)3-2-23-4-6-25(7-5-23)19-33-15-12-28(13-16-33)37-21-35/h4-11,14,17-18,21-22,28,36H,12-13,15-16,19-20H2,1H3/t22-/m0/s1.

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

[1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate has a molecular weight of 510.59 g/mol, XLogP of 4.18, 8 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-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate is sourced from PubChem (CID 172515375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).