2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol

C47H59N11O2 — CID 118710798

IUPAC2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCN(CCO)CC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCN(CCO)CC6)cc5[nH]4)ccc32)CC1
InChIInChI=1S/C47H59N11O2/c1-52-14-16-53(17-15-52)12-2-3-13-58-44-10-4-34(46-48-40-8-6-36(32-42(40)50-46)56-22-18-54(19-23-56)26-28-59)30-38(44)39-31-35(5-11-45(39)58)47-49-41-9-7-37(33-43(41)51-47)57-24-20-55(21-25-57)27-29-60/h4-11,30-33,59-60H,2-3,12-29H2,1H3,(H,48,50)(H,49,51)
InChIKeyLCAOFXGDCURFEA-UHFFFAOYSA-N
MW810.06 g/mol
LogP5.14
Rot. Bonds13

About 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol

2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol (PubChem CID 118710798) has the molecular formula C47H59N11O2 and a molecular weight of 810.06 g/mol. Its IUPAC name is 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
PubChem CID118710798
Molecular FormulaC47H59N11O2
Molecular Weight810.06 g/mol
Exact Mass809.49
IUPAC Name2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
SMILESCN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCN(CCO)CC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCN(CCO)CC6)cc5[nH]4)ccc32)CC1
InChIInChI=1S/C47H59N11O2/c1-52-14-16-53(17-15-52)12-2-3-13-58-44-10-4-34(46-48-40-8-6-36(32-42(40)50-46)56-22-18-54(19-23-56)26-28-59)30-38(44)39-31-35(5-11-45(39)58)47-49-41-9-7-37(33-43(41)51-47)57-24-20-55(21-25-57)27-29-60/h4-11,30-33,59-60H,2-3,12-29H2,1H3,(H,48,50)(H,49,51)
InChIKeyLCAOFXGDCURFEA-UHFFFAOYSA-N
XLogP5.14
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.06
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol (CID 118710798) is 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol is CN1CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCN(CCO)CC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCN(CCO)CC6)cc5[nH]4)ccc32)CC1.
What is the InChIKey of 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
The InChIKey is LCAOFXGDCURFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N11O2/c1-52-14-16-53(17-15-52)12-2-3-13-58-44-10-4-34(46-48-40-8-6-36(32-42(40)50-46)56-22-18-54(19-23-56)26-28-59)30-38(44)39-31-35(5-11-45(39)58)47-49-41-9-7-37(33-43(41)51-47)57-24-20-55(21-25-57)27-29-60/h4-11,30-33,59-60H,2-3,12-29H2,1H3,(H,48,50)(H,49,51).
What are the key properties of 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol has a molecular weight of 810.06 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 118710798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).