1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone

C53H59N11O3 — CID 91091688

About 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone

1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone (PubChem CID 91091688) has the molecular formula C53H59N11O3 and a molecular weight of 898.13 g/mol. Its IUPAC name is 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
• PubChem CID: 91091688
• Molecular Formula: C53H59N11O3
• Molecular Weight: 898.13 g/mol
• Exact Mass: 897.48
• IUPAC Name: 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
• SMILES: C=C1CCN(C(=O)C(c2ccccc2)N2CCN(C)CC2)C1c1nc2ccc(-c3cnc(-c4cccc5[nH]c(C6CCCN6C(=O)C(c6cccc(C)c6)N6CCN(C)CC6)nc45)o3)cc2[nH]1
• InChI: InChI=1S/C53H59N11O3/c1-34-11-8-14-38(31-34)48(62-29-25-60(4)26-30-62)52(65)63-21-10-17-43(63)49-56-41-16-9-15-39(45(41)58-49)51-54-33-44(67-51)37-18-19-40-42(32-37)57-50(55-40)46-35(2)20-22-64(46)53(66)47(36-12-6-5-7-13-36)61-27-23-59(3)24-28-61/h5-9,11-16,18-19,31-33,43,46-48H,2,10,17,20-30H2,1,3-4H3,(H,55,57)(H,56,58)
• InChIKey: CJWPCJDQYZSTLU-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.13
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?

The IUPAC name of 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone (CID 91091688) is 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone.

What is the SMILES notation for 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?

The canonical SMILES for 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone is C=C1CCN(C(=O)C(c2ccccc2)N2CCN(C)CC2)C1c1nc2ccc(-c3cnc(-c4cccc5[nH]c(C6CCCN6C(=O)C(c6cccc(C)c6)N6CCN(C)CC6)nc45)o3)cc2[nH]1.

What is the InChIKey of 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?

The InChIKey is CJWPCJDQYZSTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59N11O3/c1-34-11-8-14-38(31-34)48(62-29-25-60(4)26-30-62)52(65)63-21-10-17-43(63)49-56-41-16-9-15-39(45(41)58-49)51-54-33-44(67-51)37-18-19-40-42(32-37)57-50(55-40)46-35(2)20-22-64(46)53(66)47(36-12-6-5-7-13-36)61-27-23-59(3)24-28-61/h5-9,11-16,18-19,31-33,43,46-48H,2,10,17,20-30H2,1,3-4H3,(H,55,57)(H,56,58).

What are the key properties of 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone?

1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone has a molecular weight of 898.13 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methylidene-2-[6-[2-[2-[1-[2-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)acetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone is sourced from PubChem (CID 91091688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).