2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride

C41H55Cl3N8O5 — CID 173255271

About 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride

2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride (PubChem CID 173255271) has the molecular formula C41H55Cl3N8O5 and a molecular weight of 846.30 g/mol. Its IUPAC name is 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride
• PubChem CID: 173255271
• Molecular Formula: C41H55Cl3N8O5
• Molecular Weight: 846.30 g/mol
• Exact Mass: 844.34
• IUPAC Name: 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCC(=C=O)N2CCN(C)CC2)ccc1C(=O)Nc1cccc2[nH]c(CN3CCN(C)CC3)nc12.Cl.Cl.Cl
• InChI: InChI=1S/C41H52N8O5.3ClH/c1-29-12-15-35(37(25-29)54-24-7-6-9-31(28-50)49-22-18-46(3)19-23-49)47(4)41(52)30-13-14-32(36(26-30)53-5)40(51)43-34-11-8-10-33-39(34)44-38(42-33)27-48-20-16-45(2)17-21-48;;;/h8,10-15,25-26H,6-7,9,16-24,27H2,1-5H3,(H,42,44)(H,43,51);3*1H
• InChIKey: TWMGEATZLXZBLF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 126.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.30
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride?

The IUPAC name of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride (CID 173255271) is 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride.

What is the SMILES notation for 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride?

The canonical SMILES for 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCC(=C=O)N2CCN(C)CC2)ccc1C(=O)Nc1cccc2[nH]c(CN3CCN(C)CC3)nc12.Cl.Cl.Cl.

What is the InChIKey of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride?

The InChIKey is TWMGEATZLXZBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N8O5.3ClH/c1-29-12-15-35(37(25-29)54-24-7-6-9-31(28-50)49-22-18-46(3)19-23-49)47(4)41(52)30-13-14-32(36(26-30)53-5)40(51)43-34-11-8-10-33-39(34)44-38(42-33)27-48-20-16-45(2)17-21-48;;;/h8,10-15,25-26H,6-7,9,16-24,27H2,1-5H3,(H,42,44)(H,43,51);3*1H.

What are the key properties of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride?

2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride has a molecular weight of 846.30 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-[2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-4-yl]benzene-1,4-dicarboxamide;trihydrochloride is sourced from PubChem (CID 173255271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).