4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine

C43H49N9O2 — CID 118710799

About 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine

4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine (PubChem CID 118710799) has the molecular formula C43H49N9O2 and a molecular weight of 723.93 g/mol. Its IUPAC name is 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
• PubChem CID: 118710799
• Molecular Formula: C43H49N9O2
• Molecular Weight: 723.93 g/mol
• Exact Mass: 723.40
• IUPAC Name: 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine
• SMILES: CN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)ccc32)CC1
• InChI: InChI=1S/C43H49N9O2/c1-48-14-16-49(17-15-48)12-2-3-13-52-40-10-4-30(42-44-36-8-6-32(28-38(36)46-42)50-18-22-53-23-19-50)26-34(40)35-27-31(5-11-41(35)52)43-45-37-9-7-33(29-39(37)47-43)51-20-24-54-25-21-51/h4-11,26-29H,2-3,12-25H2,1H3,(H,44,46)(H,45,47)
• InChIKey: HHNKNOPIOKMPSB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.93
LogP ≤ 5	6.58
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 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?

The IUPAC name of 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine (CID 118710799) is 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine.

What is the SMILES notation for 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?

The canonical SMILES for 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine is CN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)ccc32)CC1.

What is the InChIKey of 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?

The InChIKey is HHNKNOPIOKMPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N9O2/c1-48-14-16-49(17-15-48)12-2-3-13-52-40-10-4-30(42-44-36-8-6-32(28-38(36)46-42)50-18-22-53-23-19-50)26-34(40)35-27-31(5-11-41(35)52)43-45-37-9-7-33(29-39(37)47-43)51-20-24-54-25-21-51/h4-11,26-29H,2-3,12-25H2,1H3,(H,44,46)(H,45,47).

What are the key properties of 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine?

4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine has a molecular weight of 723.93 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[9-[4-(4-methylpiperazin-1-yl)butyl]-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)carbazol-3-yl]-3H-benzimidazol-5-yl]morpholine is sourced from PubChem (CID 118710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).