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

C29H36N6O6 — CID 136501857

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

1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 136501857) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 136501857
• Molecular Formula: C29H36N6O6
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: 1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(CC(=O)N4CCC(C(=O)O)CC4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C29H36N6O6/c1-18(2)22-15-23(25(37)16-24(22)36)27-30-31-29(41)35(27)21-5-3-20(4-6-21)33-13-11-32(12-14-33)17-26(38)34-9-7-19(8-10-34)28(39)40/h3-6,15-16,18-19,36-37H,7-14,17H2,1-2H3,(H,31,41)(H,39,40)
• InChIKey: QGSNLISFHQBGEU-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 155.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid (CID 136501857) is 1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCN(CC(=O)N4CCC(C(=O)O)CC4)CC3)cc2)c(O)cc1O.

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

The InChIKey is QGSNLISFHQBGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-18(2)22-15-23(25(37)16-24(22)36)27-30-31-29(41)35(27)21-5-3-20(4-6-21)33-13-11-32(12-14-33)17-26(38)34-9-7-19(8-10-34)28(39)40/h3-6,15-16,18-19,36-37H,7-14,17H2,1-2H3,(H,31,41)(H,39,40).

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

1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136501857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).