4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid

C28H34N6O6 — CID 136501824

About 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid

4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 136501824) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
• PubChem CID: 136501824
• Molecular Formula: C28H34N6O6
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)C4CCN(C(=O)O)CC4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C28H34N6O6/c1-17(2)21-15-22(24(36)16-23(21)35)25-29-30-27(38)34(25)20-5-3-19(4-6-20)31-11-13-32(14-12-31)26(37)18-7-9-33(10-8-18)28(39)40/h3-6,15-18,35-36H,7-14H2,1-2H3,(H,30,38)(H,39,40)
• InChIKey: HWRKZSUEXRREAO-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 155.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid (CID 136501824) is 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(C(=O)C4CCN(C(=O)O)CC4)CC3)cc2)c(O)cc1O.

What is the InChIKey of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The InChIKey is HWRKZSUEXRREAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-17(2)21-15-22(24(36)16-23(21)35)25-29-30-27(38)34(25)20-5-3-19(4-6-20)31-11-13-32(14-12-31)26(37)18-7-9-33(10-8-18)28(39)40/h3-6,15-18,35-36H,7-14H2,1-2H3,(H,30,38)(H,39,40).

What are the key properties of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 550.62 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 136501824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).