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

C32H35N7O3 — CID 146449536

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

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 146449536) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• PubChem CID: 146449536
• Molecular Formula: C32H35N7O3
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.28
• IUPAC Name: 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1
• InChI: InChI=1S/C32H35N7O3/c1-21-34-26-9-5-6-10-28(26)39(21)19-30(40)38-13-12-37(17-22-11-14-42-20-22)18-29(38)31-33-16-27(35-31)24-15-23-7-3-4-8-25(23)36-32(24)41-2/h3-10,15-16,22,29H,11-14,17-20H2,1-2H3,(H,33,35)
• InChIKey: DUAVKGPTQDASQN-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 146449536) is 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

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

The canonical SMILES for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1.

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

The InChIKey is DUAVKGPTQDASQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-21-34-26-9-5-6-10-28(26)39(21)19-30(40)38-13-12-37(17-22-11-14-42-20-22)18-29(38)31-33-16-27(35-31)24-15-23-7-3-4-8-25(23)36-32(24)41-2/h3-10,15-16,22,29H,11-14,17-20H2,1-2H3,(H,33,35).

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

1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 565.68 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 146449536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).