2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol

C41H46N10O2 — CID 71462397

IUPAC2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(CCO)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
InChIInChI=1S/C41H46N10O2/c52-19-17-46-9-13-48(14-10-46)32-3-5-34-36(23-32)44-40(42-34)28-1-7-38-30(21-28)25-51-27-50(38)26-31-22-29(2-8-39(31)51)41-43-35-6-4-33(24-37(35)45-41)49-15-11-47(12-16-49)18-20-53/h1-8,21-24,52-53H,9-20,25-27H2,(H,42,44)(H,43,45)
InChIKeyHTNUQAVTAPNVEC-UHFFFAOYSA-N
MW710.89 g/mol
LogP4.30
Rot. Bonds8

About 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol

2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol (PubChem CID 71462397) has the molecular formula C41H46N10O2 and a molecular weight of 710.89 g/mol. Its IUPAC name is 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
PubChem CID71462397
Molecular FormulaC41H46N10O2
Molecular Weight710.89 g/mol
Exact Mass710.38
IUPAC Name2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(CCO)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1
InChIInChI=1S/C41H46N10O2/c52-19-17-46-9-13-48(14-10-46)32-3-5-34-36(23-32)44-40(42-34)28-1-7-38-30(21-28)25-51-27-50(38)26-31-22-29(2-8-39(31)51)41-43-35-6-4-33(24-37(35)45-41)49-15-11-47(12-16-49)18-20-53/h1-8,21-24,52-53H,9-20,25-27H2,(H,42,44)(H,43,45)
InChIKeyHTNUQAVTAPNVEC-UHFFFAOYSA-N
XLogP4.30
TPSA117.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.89
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol (CID 71462397) is 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2ccc3nc(-c4ccc5c(c4)CN4CN5Cc5cc(-c6nc7ccc(N8CCN(CCO)CC8)cc7[nH]6)ccc54)[nH]c3c2)CC1.
What is the InChIKey of 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
The InChIKey is HTNUQAVTAPNVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O2/c52-19-17-46-9-13-48(14-10-46)32-3-5-34-36(23-32)44-40(42-34)28-1-7-38-30(21-28)25-51-27-50(38)26-31-22-29(2-8-39(31)51)41-43-35-6-4-33(24-37(35)45-41)49-15-11-47(12-16-49)18-20-53/h1-8,21-24,52-53H,9-20,25-27H2,(H,42,44)(H,43,45).
What are the key properties of 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol?
2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol has a molecular weight of 710.89 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[13-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 71462397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).