4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde

C29H38N6O3 — CID 167018833

About 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde

4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 167018833) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde
• PubChem CID: 167018833
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde
• SMILES: CCc1cc(-c2nnc(C)n2-c2ccc(CN3CCN(CC4CCN(C=O)CC4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C29H38N6O3/c1-3-24-16-26(28(38)17-27(24)37)29-31-30-21(2)35(29)25-6-4-22(5-7-25)18-32-12-14-33(15-13-32)19-23-8-10-34(20-36)11-9-23/h4-7,16-17,20,23,37-38H,3,8-15,18-19H2,1-2H3
• InChIKey: GFIQOGHSRJINEQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 97.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde (CID 167018833) is 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde is CCc1cc(-c2nnc(C)n2-c2ccc(CN3CCN(CC4CCN(C=O)CC4)CC3)cc2)c(O)cc1O.

What is the InChIKey of 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde?

The InChIKey is GFIQOGHSRJINEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-3-24-16-26(28(38)17-27(24)37)29-31-30-21(2)35(29)25-6-4-22(5-7-25)18-32-12-14-33(15-13-32)19-23-8-10-34(20-36)11-9-23/h4-7,16-17,20,23,37-38H,3,8-15,18-19H2,1-2H3.

What are the key properties of 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde?

4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 518.66 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 167018833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).