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

C36H43N7O6 — CID 54124779

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

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 54124779) has the molecular formula C36H43N7O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 54124779
• Molecular Formula: C36H43N7O6
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.33
• IUPAC Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CN=O)nc12
• InChI: InChI=1S/C36H43N7O6/c1-24-12-15-29(31(21-24)49-20-7-5-6-11-33(44)43-18-16-41(2)17-19-43)42(3)36(46)25-13-14-27(30(22-25)48-4)39-35(45)26-9-8-10-28-34(26)40-32(38-28)23-37-47/h8-10,12-15,21-22H,5-7,11,16-20,23H2,1-4H3,(H,38,40)(H,39,45)
• InChIKey: NQEIKXGSYSIESU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 149.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide (CID 54124779) is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide.

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

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

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

The InChIKey is NQEIKXGSYSIESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O6/c1-24-12-15-29(31(21-24)49-20-7-5-6-11-33(44)43-18-16-41(2)17-19-43)42(3)36(46)25-13-14-27(30(22-25)48-4)39-35(45)26-9-8-10-28-34(26)40-32(38-28)23-37-47/h8-10,12-15,21-22H,5-7,11,16-20,23H2,1-4H3,(H,38,40)(H,39,45).

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

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 669.78 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 54124779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).