4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid

C26H33N7O5 — CID 137003901

About 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid

4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid (PubChem CID 137003901) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid
• PubChem CID: 137003901
• Molecular Formula: C26H33N7O5
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid
• SMILES: CC(C)c1cc(-c2nnc(C(=O)NCCN(C)C3CCN(C(=O)O)CC3)n2-c2cccnc2)c(O)cc1O
• InChI: InChI=1S/C26H33N7O5/c1-16(2)19-13-20(22(35)14-21(19)34)23-29-30-24(33(23)18-5-4-8-27-15-18)25(36)28-9-12-31(3)17-6-10-32(11-7-17)26(37)38/h4-5,8,13-17,34-35H,6-7,9-12H2,1-3H3,(H,28,36)(H,37,38)
• InChIKey: LDRGFCVGUXCBNX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 156.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid?

The IUPAC name of 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid (CID 137003901) is 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid is CC(C)c1cc(-c2nnc(C(=O)NCCN(C)C3CCN(C(=O)O)CC3)n2-c2cccnc2)c(O)cc1O.

What is the InChIKey of 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid?

The InChIKey is LDRGFCVGUXCBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-16(2)19-13-20(22(35)14-21(19)34)23-29-30-24(33(23)18-5-4-8-27-15-18)25(36)28-9-12-31(3)17-6-10-32(11-7-17)26(37)38/h4-5,8,13-17,34-35H,6-7,9-12H2,1-3H3,(H,28,36)(H,37,38).

What are the key properties of 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid?

4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid has a molecular weight of 523.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-1,2,4-triazole-3-carbonyl]amino]ethyl-methylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 137003901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).