(1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone

C34H37N7O3 — CID 155796408

About (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone

(1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 155796408) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 155796408
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)c2cc(C)n(Cc3ccccc3)n2)[nH]1
• InChI: InChI=1S/C34H37N7O3/c1-23-16-29(38-41(23)20-24-8-4-3-5-9-24)34(42)40-14-13-39(19-25-12-15-44-22-25)21-31(40)32-35-18-30(36-32)27-17-26-10-6-7-11-28(26)37-33(27)43-2/h3-11,16-18,25,31H,12-15,19-22H2,1-2H3,(H,35,36)
• InChIKey: WMEOZWRNHDEVTD-UHFFFAOYSA-N
• XLogP: 4.72
• 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	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone (CID 155796408) is (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone is COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)c2cc(C)n(Cc3ccccc3)n2)[nH]1.

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

The InChIKey is WMEOZWRNHDEVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-23-16-29(38-41(23)20-24-8-4-3-5-9-24)34(42)40-14-13-39(19-25-12-15-44-22-25)21-31(40)32-35-18-30(36-32)27-17-26-10-6-7-11-28(26)37-33(27)43-2/h3-11,16-18,25,31H,12-15,19-22H2,1-2H3,(H,35,36).

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

(1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 591.72 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzyl-5-methylpyrazol-3-yl)-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155796408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).