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

C₃₄H₃₇N₇O₃ — CID 155796277

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

2-(2-cyclopropylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 155796277) has the molecular formula C₃₄H₃₇N₇O₃ and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-(2-cyclopropylbenzimidazol-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-(2-cyclopropylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 155796277
• Molecular Formula: C₃₄H₃₇N₇O₃
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: 2-(2-cyclopropylbenzimidazol-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)Cn2c(C3CC3)nc3ccccc32)[nH]1
• InChI: InChI=1S/C34H37N7O3/c1-43-34-25(16-24-6-2-3-7-26(24)38-34)28-17-35-32(36-28)30-19-39(18-22-12-15-44-21-22)13-14-40(30)31(42)20-41-29-9-5-4-8-27(29)37-33(41)23-10-11-23/h2-9,16-17,22-23,30H,10-15,18-21H2,1H3,(H,35,36)
• InChIKey: KILCLZWBOGSEMR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylbenzimidazol-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-(2-cyclopropylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone (CID 155796277) is 2-(2-cyclopropylbenzimidazol-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-(2-cyclopropylbenzimidazol-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-(2-cyclopropylbenzimidazol-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)Cn2c(C3CC3)nc3ccccc32)[nH]1.

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

The InChIKey is KILCLZWBOGSEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-43-34-25(16-24-6-2-3-7-26(24)38-34)28-17-35-32(36-28)30-19-39(18-22-12-15-44-21-22)13-14-40(30)31(42)20-41-29-9-5-4-8-27(29)37-33(41)23-10-11-23/h2-9,16-17,22-23,30H,10-15,18-21H2,1H3,(H,35,36).

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

2-(2-cyclopropylbenzimidazol-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 591.72 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropylbenzimidazol-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 155796277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155796277 — identifiers, structure, computed properties (public domain)

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