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

C₂₇H₂₇N₇O₂ — CID 159829830

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

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 159829830) has the molecular formula C₂₇H₂₇N₇O₂ and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• PubChem CID: 159829830
• Molecular Formula: C₂₇H₂₇N₇O₂
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• SMILES: COc1nc2ccccc2cc1-c1cnc([C@@H]2CNCCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1
• InChI: InChI=1S/C27H27N7O2/c1-17-30-21-9-5-6-10-23(21)34(17)16-25(35)33-12-11-28-15-24(33)26-29-14-22(31-26)19-13-18-7-3-4-8-20(18)32-27(19)36-2/h3-10,13-14,24,28H,11-12,15-16H2,1-2H3,(H,29,31)/t24-/m0/s1
• InChIKey: GVSNZWIUVHEKCT-DEOSSOPVSA-N
• XLogP: 3.46
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 159829830) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

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

The canonical SMILES for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is COc1nc2ccccc2cc1-c1cnc([C@@H]2CNCCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1.

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

The InChIKey is GVSNZWIUVHEKCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-30-21-9-5-6-10-23(21)34(17)16-25(35)33-12-11-28-15-24(33)26-29-14-22(31-26)19-13-18-7-3-4-8-20(18)32-27(19)36-2/h3-10,13-14,24,28H,11-12,15-16H2,1-2H3,(H,29,31)/t24-/m0/s1.

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

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 481.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 159829830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159829830 — identifiers, structure, computed properties (public domain)

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