1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride

C22H30Cl2N6O — CID 135430875

IUPAC1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN(c2ccc3nc(-c4n[nH]c5c4CCC(C)(C)C5)[nH]c3c2)CC1.Cl.Cl
InChIInChI=1S/C22H28N6O.2ClH/c1-14(29)27-8-10-28(11-9-27)15-4-5-17-18(12-15)24-21(23-17)20-16-6-7-22(2,3)13-19(16)25-26-20;;/h4-5,12H,6-11,13H2,1-3H3,(H,23,24)(H,25,26);2*1H
InChIKeyXKVJGPHFRZLTDB-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.98
Rot. Bonds2

About 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride

1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 135430875) has the molecular formula C22H30Cl2N6O and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride
PubChem CID135430875
Molecular FormulaC22H30Cl2N6O
Molecular Weight465.43 g/mol
Exact Mass464.19
IUPAC Name1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN(c2ccc3nc(-c4n[nH]c5c4CCC(C)(C)C5)[nH]c3c2)CC1.Cl.Cl
InChIInChI=1S/C22H28N6O.2ClH/c1-14(29)27-8-10-28(11-9-27)15-4-5-17-18(12-15)24-21(23-17)20-16-6-7-22(2,3)13-19(16)25-26-20;;/h4-5,12H,6-11,13H2,1-3H3,(H,23,24)(H,25,26);2*1H
InChIKeyXKVJGPHFRZLTDB-UHFFFAOYSA-N
XLogP3.98
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]morpholine
CID 139966343
2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 139966344
1-[4-[2-(6-chloro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
CID 135819874
1-[4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2-methylsulfanylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 145000249
1-[4-[4-(6-bromo-1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 103597100
(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
CID 164532337
2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
2-[6-(methoxymethyl)-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820161
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-N,4-dimethylpentanamide
CID 164532314
2,6-diazaspiro[3.3]heptan-2-yl-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]methanone
CID 166113096
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-N-methylcyclobutanecarboxamide
CID 167127009
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-imidazo[4,5-b]pyridin-6-yl]-2-ethyl-N-methylbutanamide
CID 164532285

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride (CID 135430875) is 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride is CC(=O)N1CCN(c2ccc3nc(-c4n[nH]c5c4CCC(C)(C)C5)[nH]c3c2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is XKVJGPHFRZLTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.2ClH/c1-14(29)27-8-10-28(11-9-27)15-4-5-17-18(12-15)24-21(23-17)20-16-6-7-22(2,3)13-19(16)25-26-20;;/h4-5,12H,6-11,13H2,1-3H3,(H,23,24)(H,25,26);2*1H.
What are the key properties of 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride?
1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 465.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 135430875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).