1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid

C35H38N4O5 — CID 175576388

About 1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 175576388) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is 1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 175576388
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: 1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCC(C(=O)O)CC4)cc3)cc2)on1
• InChI: InChI=1S/C35H38N4O5/c1-25(43-33-4-2-3-21-42-33)34-36-17-20-39(34)24-31-22-32(44-37-31)29-13-11-27(12-14-29)6-5-26-7-9-28(10-8-26)23-38-18-15-30(16-19-38)35(40)41/h7-14,17,20,22,25,30,33H,2-4,15-16,18-19,21,23-24H2,1H3,(H,40,41)
• InChIKey: PLJXNZDSFWUYRP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	5.89
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-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid (CID 175576388) is 1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCC(C(=O)O)CC4)cc3)cc2)on1.

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

The InChIKey is PLJXNZDSFWUYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-25(43-33-4-2-3-21-42-33)34-36-17-20-39(34)24-31-22-32(44-37-31)29-13-11-27(12-14-29)6-5-26-7-9-28(10-8-26)23-38-18-15-30(16-19-38)35(40)41/h7-14,17,20,22,25,30,33H,2-4,15-16,18-19,21,23-24H2,1H3,(H,40,41).

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

1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 5.89, 9 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-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175576388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).