N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide

C45H50N14O2 — CID 56678656

IUPACN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C45H50N14O2/c1-56-14-18-58(19-15-56)30-8-12-34-38(24-30)54-44(52-34)28-6-10-32-36(22-28)50-40(48-32)26-46-42(60)4-3-5-43(61)47-27-41-49-33-11-7-29(23-37(33)51-41)45-53-35-13-9-31(25-39(35)55-45)59-20-16-57(2)17-21-59/h6-13,22-25H,3-5,14-21,26-27H2,1-2H3,(H,46,60)(H,47,61)(H,48,50)(H,49,51)(H,52,54)(H,53,55)
InChIKeyLRYBWVYGWUZKSM-UHFFFAOYSA-N
MW818.99 g/mol
LogP5.13
Rot. Bonds12

About N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide (PubChem CID 56678656) has the molecular formula C45H50N14O2 and a molecular weight of 818.99 g/mol. Its IUPAC name is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide
PubChem CID56678656
Molecular FormulaC45H50N14O2
Molecular Weight818.99 g/mol
Exact Mass818.42
IUPAC NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C45H50N14O2/c1-56-14-18-58(19-15-56)30-8-12-34-38(24-30)54-44(52-34)28-6-10-32-36(22-28)50-40(48-32)26-46-42(60)4-3-5-43(61)47-27-41-49-33-11-7-29(23-37(33)51-41)45-53-35-13-9-31(25-39(35)55-45)59-20-16-57(2)17-21-59/h6-13,22-25H,3-5,14-21,26-27H2,1-2H3,(H,46,60)(H,47,61)(H,48,50)(H,49,51)(H,52,54)(H,53,55)
InChIKeyLRYBWVYGWUZKSM-UHFFFAOYSA-N
XLogP5.13
TPSA185.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.99
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide?
The IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide (CID 56678656) is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide.
What is the SMILES notation for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide?
The canonical SMILES for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide is CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide?
The InChIKey is LRYBWVYGWUZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N14O2/c1-56-14-18-58(19-15-56)30-8-12-34-38(24-30)54-44(52-34)28-6-10-32-36(22-28)50-40(48-32)26-46-42(60)4-3-5-43(61)47-27-41-49-33-11-7-29(23-37(33)51-41)45-53-35-13-9-31(25-39(35)55-45)59-20-16-57(2)17-21-59/h6-13,22-25H,3-5,14-21,26-27H2,1-2H3,(H,46,60)(H,47,61)(H,48,50)(H,49,51)(H,52,54)(H,53,55).
What are the key properties of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide?
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide has a molecular weight of 818.99 g/mol, XLogP of 5.13, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]pentanediamide is sourced from PubChem (CID 56678656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).