1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide

C39H51N7O5 — CID 22012506

About 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide

1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide (PubChem CID 22012506) has the molecular formula C39H51N7O5 and a molecular weight of 697.88 g/mol. Its IUPAC name is 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide
• PubChem CID: 22012506
• Molecular Formula: C39H51N7O5
• Molecular Weight: 697.88 g/mol
• Exact Mass: 697.40
• IUPAC Name: 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1C(=O)Nc1cccc2[nH]c(CCN(C)C)nc12
• InChI: InChI=1S/C39H51N7O5/c1-27-14-17-32(34(25-27)51-24-9-7-8-13-36(47)46-22-20-44(4)21-23-46)45(5)39(49)28-15-16-29(33(26-28)50-6)38(48)41-31-12-10-11-30-37(31)42-35(40-30)18-19-43(2)3/h10-12,14-17,25-26H,7-9,13,18-24H2,1-6H3,(H,40,42)(H,41,48)
• InChIKey: PPSVIKUJEMRTBH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 123.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.88
LogP ≤ 5	5.23
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 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide (CID 22012506) is 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1C(=O)Nc1cccc2[nH]c(CCN(C)C)nc12.

What is the InChIKey of 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide?

The InChIKey is PPSVIKUJEMRTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O5/c1-27-14-17-32(34(25-27)51-24-9-7-8-13-36(47)46-22-20-44(4)21-23-46)45(5)39(49)28-15-16-29(33(26-28)50-6)38(48)41-31-12-10-11-30-37(31)42-35(40-30)18-19-43(2)3/h10-12,14-17,25-26H,7-9,13,18-24H2,1-6H3,(H,40,42)(H,41,48).

What are the key properties of 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide?

1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 697.88 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-(dimethylamino)ethyl]-1H-benzimidazol-4-yl]-2-methoxy-4-N-methyl-4-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 22012506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).