8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline

C₃₃H₃₅N₅O — CID 154700483

About 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline

8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline (PubChem CID 154700483) has the molecular formula C₃₃H₃₅N₅O and a molecular weight of 517.68 g/mol. Its IUPAC name is 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline.

Molecular Properties

• Compound Name: 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
• PubChem CID: 154700483
• Molecular Formula: C₃₃H₃₅N₅O
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.28
• IUPAC Name: 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
• SMILES: Cc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1
• InChI: InChI=1S/C33H35N5O/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37/h3-5,7-16,23-24H,6,17-22H2,1-2H3/b15-13+
• InChIKey: KQVBPBWJTADBHJ-FYWRMAATSA-N
• XLogP: 6.07
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline?

The IUPAC name of 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline (CID 154700483) is 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline.

What is the SMILES notation for 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline?

The canonical SMILES for 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline is Cc1ccc2c(c1)nc(/C=C/c1cccc3cccnc13)n2-c1cccc(OCCCN2CCN(C)CC2)c1.

What is the InChIKey of 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline?

The InChIKey is KQVBPBWJTADBHJ-FYWRMAATSA-N. The full InChI is InChI=1S/C33H35N5O/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37/h3-5,7-16,23-24H,6,17-22H2,1-2H3/b15-13+.

What are the key properties of 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline?

8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline has a molecular weight of 517.68 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline is sourced from PubChem (CID 154700483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154700483 — identifiers, structure, computed properties (public domain)

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