2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone

C28H34N8O3 — CID 155796207

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 155796207) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 155796207
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cn2nc(C)nc2C)[nH]1
• InChI: InChI=1S/C28H34N8O3/c1-18-30-19(2)36(33-18)16-26(37)35-10-9-34(14-20-8-11-39-17-20)15-25(35)27-29-13-24(31-27)22-12-21-6-4-5-7-23(21)32-28(22)38-3/h4-7,12-13,20,25H,8-11,14-17H2,1-3H3,(H,29,31)
• InChIKey: XYRWPGQTPMWIGX-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (CID 155796207) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cn2nc(C)nc2C)[nH]1.

What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is XYRWPGQTPMWIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-18-30-19(2)36(33-18)16-26(37)35-10-9-34(14-20-8-11-39-17-20)15-25(35)27-29-13-24(31-27)22-12-21-6-4-5-7-23(21)32-28(22)38-3/h4-7,12-13,20,25H,8-11,14-17H2,1-3H3,(H,29,31).

What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone?

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 530.63 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155796207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).