3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride

C78H84Cl6N14O4 — CID 172966161

IUPAC3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)CC1.CN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)CC1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/2C39H39N7O2.6ClH/c1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-36(28-7-3-2-4-8-28)37(40-32)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48;1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-37(36(40-32)28-7-3-2-4-8-28)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48;;;;;;/h2*2-16,25,31H,17-24,26H2,1H3,(H,42,48);6*1H
InChIKeyAPCCJZVOLFVQDB-UHFFFAOYSA-N
MW1494.34 g/mol
LogP14.19
Rot. Bonds12

About 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride

3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride (PubChem CID 172966161) has the molecular formula C78H84Cl6N14O4 and a molecular weight of 1494.34 g/mol. Its IUPAC name is 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride.

Molecular Properties

Compound Name3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride
PubChem CID172966161
Molecular FormulaC78H84Cl6N14O4
Molecular Weight1494.34 g/mol
Exact Mass1490.49
IUPAC Name3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride
SMILESCN1CCN(C(=O)c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)CC1.CN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)CC1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/2C39H39N7O2.6ClH/c1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-36(28-7-3-2-4-8-28)37(40-32)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48;1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-37(36(40-32)28-7-3-2-4-8-28)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48;;;;;;/h2*2-16,25,31H,17-24,26H2,1H3,(H,42,48);6*1H
InChIKeyAPCCJZVOLFVQDB-UHFFFAOYSA-N
XLogP14.19
TPSA180.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.34
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride?
The IUPAC name of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride (CID 172966161) is 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride.
What is the SMILES notation for 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride?
The canonical SMILES for 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride is CN1CCN(C(=O)c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)CC1.CN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)CC1.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride?
The InChIKey is APCCJZVOLFVQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H39N7O2.6ClH/c1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-36(28-7-3-2-4-8-28)37(40-32)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48;1-43-21-23-45(24-22-43)38(47)30-15-16-32-34(25-30)41-37(36(40-32)28-7-3-2-4-8-28)29-13-11-27(12-14-29)26-44-19-17-31(18-20-44)46-35-10-6-5-9-33(35)42-39(46)48;;;;;;/h2*2-16,25,31H,17-24,26H2,1H3,(H,42,48);6*1H.
What are the key properties of 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride?
3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride has a molecular weight of 1494.34 g/mol, XLogP of 14.19, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[6-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(4-methylpiperazine-1-carbonyl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;hexahydrochloride is sourced from PubChem (CID 172966161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).