2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone

C32H35N7O4 — CID 146449406

About 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone

2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 146449406) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 146449406
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc2nc(C)n(CC(=O)N3CCN(CC4COC4)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
• InChI: InChI=1S/C32H35N7O4/c1-20-34-26-9-8-23(41-2)13-28(26)39(20)17-30(40)38-11-10-37(15-21-18-43-19-21)16-29(38)31-33-14-27(35-31)24-12-22-6-4-5-7-25(22)36-32(24)42-3/h4-9,12-14,21,29H,10-11,15-19H2,1-3H3,(H,33,35)
• InChIKey: VRGNNYSHFAHYLS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone (CID 146449406) is 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone is COc1ccc2nc(C)n(CC(=O)N3CCN(CC4COC4)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.

What is the InChIKey of 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is VRGNNYSHFAHYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-20-34-26-9-8-23(41-2)13-28(26)39(20)17-30(40)38-11-10-37(15-21-18-43-19-21)16-29(38)31-33-14-27(35-31)24-12-22-6-4-5-7-25(22)36-32(24)42-3/h4-9,12-14,21,29H,10-11,15-19H2,1-3H3,(H,33,35).

What are the key properties of 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone?

2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 581.68 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 146449406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).