N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride

C40H48Cl3N7O5 — CID 18354892

About N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride (PubChem CID 18354892) has the molecular formula C40H48Cl3N7O5 and a molecular weight of 813.23 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-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride
• PubChem CID: 18354892
• Molecular Formula: C40H48Cl3N7O5
• Molecular Weight: 813.23 g/mol
• Exact Mass: 811.28
• IUPAC Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12.Cl.Cl.Cl
• InChI: InChI=1S/C40H45N7O5.3ClH/c1-27-14-17-33(35(24-27)52-23-7-5-6-13-36(48)47-21-19-45(2)20-22-47)46(3)40(50)28-15-16-31(34(25-28)51-4)43-39(49)30-11-8-12-32-37(30)44-38(42-32)29-10-9-18-41-26-29;;;/h8-12,14-18,24-26H,5-7,13,19-23H2,1-4H3,(H,42,44)(H,43,49);3*1H
• InChIKey: PWRCKEYBBLANRM-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.23
LogP ≤ 5	7.45
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 N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride?

The IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride (CID 18354892) is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride.

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-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride?

The canonical SMILES for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12.Cl.Cl.Cl.

What is the InChIKey of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride?

The InChIKey is PWRCKEYBBLANRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O5.3ClH/c1-27-14-17-33(35(24-27)52-23-7-5-6-13-36(48)47-21-19-45(2)20-22-47)46(3)40(50)28-15-16-31(34(25-28)51-4)43-39(49)30-11-8-12-32-37(30)44-38(42-32)29-10-9-18-41-26-29;;;/h8-12,14-18,24-26H,5-7,13,19-23H2,1-4H3,(H,42,44)(H,43,49);3*1H.

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-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride?

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride has a molecular weight of 813.23 g/mol, XLogP of 7.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 18354892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).