benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate

C35H33N7O4 — CID 155796192

About benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate

benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 155796192) has the molecular formula C35H33N7O4 and a molecular weight of 615.69 g/mol. Its IUPAC name is benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate
• PubChem CID: 155796192
• Molecular Formula: C35H33N7O4
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.26
• IUPAC Name: benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OCc3ccccc3)CCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1
• InChI: InChI=1S/C35H33N7O4/c1-23-37-28-14-8-9-15-30(28)42(23)21-32(43)41-17-16-40(35(44)46-22-24-10-4-3-5-11-24)20-31(41)33-36-19-29(38-33)26-18-25-12-6-7-13-27(25)39-34(26)45-2/h3-15,18-19,31H,16-17,20-22H2,1-2H3,(H,36,38)
• InChIKey: ZHLBXKQIIZLGDF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 118.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate (CID 155796192) is benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate is COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OCc3ccccc3)CCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1.

What is the InChIKey of benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate?

The InChIKey is ZHLBXKQIIZLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O4/c1-23-37-28-14-8-9-15-30(28)42(23)21-32(43)41-17-16-40(35(44)46-22-24-10-4-3-5-11-24)20-31(41)33-36-19-29(38-33)26-18-25-12-6-7-13-27(25)39-34(26)45-2/h3-15,18-19,31H,16-17,20-22H2,1-2H3,(H,36,38).

What are the key properties of benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate?

benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 615.69 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 155796192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).