3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride

C20H27Cl2N7O — CID 120833260

IUPAC3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCn1cnc2ccccc21)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C20H25N7O.2ClH/c28-19(7-11-26-14-22-16-3-1-2-4-17(16)26)25-9-5-15(6-10-25)20-24-23-18-13-21-8-12-27(18)20;;/h1-4,14-15,21H,5-13H2;2*1H
InChIKeyYCADSDWFRFLFNN-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.37
Rot. Bonds4

About 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride

3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 120833260) has the molecular formula C20H27Cl2N7O and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
PubChem CID120833260
Molecular FormulaC20H27Cl2N7O
Molecular Weight452.39 g/mol
Exact Mass451.17
IUPAC Name3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCn1cnc2ccccc21)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C20H25N7O.2ClH/c28-19(7-11-26-14-22-16-3-1-2-4-17(16)26)25-9-5-15(6-10-25)20-24-23-18-13-21-8-12-27(18)20;;/h1-4,14-15,21H,5-13H2;2*1H
InChIKeyYCADSDWFRFLFNN-UHFFFAOYSA-N
XLogP2.37
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120824205
2-(2-ethylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823204
2-(2,3-dihydroindol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120833506
3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120824206
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119484326
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119410362
1-(4-methylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120823732
3-(benzimidazol-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622650
2-(1-adamantyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823236
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120823255
2-(4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120833369

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride (CID 120833260) is 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCn1cnc2ccccc21)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is YCADSDWFRFLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.2ClH/c28-19(7-11-26-14-22-16-3-1-2-4-17(16)26)25-9-5-15(6-10-25)20-24-23-18-13-21-8-12-27(18)20;;/h1-4,14-15,21H,5-13H2;2*1H.
What are the key properties of 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 452.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120833260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).