2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride

C38H52Cl3N7O5 — CID 18354817

About 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride

2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride (PubChem CID 18354817) has the molecular formula C38H52Cl3N7O5 and a molecular weight of 793.24 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride
• PubChem CID: 18354817
• Molecular Formula: C38H52Cl3N7O5
• Molecular Weight: 793.24 g/mol
• Exact Mass: 791.31
• IUPAC Name: 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CN(C)C)nc12.Cl.Cl.Cl
• InChI: InChI=1S/C38H49N7O5.3ClH/c1-26-14-17-31(33(23-26)50-22-9-7-8-13-35(46)45-20-18-43(4)19-21-45)44(5)38(48)27-15-16-29(32(24-27)49-6)40-37(47)28-11-10-12-30-36(28)41-34(39-30)25-42(2)3;;;/h10-12,14-17,23-24H,7-9,13,18-22,25H2,1-6H3,(H,39,41)(H,40,47);3*1H
• InChIKey: FMSRERGPWNZQGV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 123.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.24
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride?

The IUPAC name of 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride (CID 18354817) is 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride.

What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride?

The canonical SMILES for 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CN(C)C)nc12.Cl.Cl.Cl.

What is the InChIKey of 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride?

The InChIKey is FMSRERGPWNZQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O5.3ClH/c1-26-14-17-31(33(23-26)50-22-9-7-8-13-35(46)45-20-18-43(4)19-21-45)44(5)38(48)27-15-16-29(32(24-27)49-6)40-37(47)28-11-10-12-30-36(28)41-34(39-30)25-42(2)3;;;/h10-12,14-17,23-24H,7-9,13,18-22,25H2,1-6H3,(H,39,41)(H,40,47);3*1H.

What are the key properties of 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride?

2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride has a molecular weight of 793.24 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 18354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).