2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride

C22H25Cl3N6O — CID 159605531

IUPAC2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride
SMILESCl.Cl.Cl.Oc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c1C=C1C=Nc2ncccc21
InChIInChI=1S/C22H22N6O.3ClH/c29-21-19(13-17-14-24-20-18(17)7-4-8-23-20)25-22(26-21)28-11-9-27(10-12-28)15-16-5-2-1-3-6-16;;;/h1-8,13-14,29H,9-12,15H2,(H,25,26);3*1H
InChIKeyJILQVDJDNICKAG-UHFFFAOYSA-N
MW495.84 g/mol
LogP4.35
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride

2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride (PubChem CID 159605531) has the molecular formula C22H25Cl3N6O and a molecular weight of 495.84 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride
PubChem CID159605531
Molecular FormulaC22H25Cl3N6O
Molecular Weight495.84 g/mol
Exact Mass494.12
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride
SMILESCl.Cl.Cl.Oc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c1C=C1C=Nc2ncccc21
InChIInChI=1S/C22H22N6O.3ClH/c29-21-19(13-17-14-24-20-18(17)7-4-8-23-20)25-22(26-21)28-11-9-27(10-12-28)15-16-5-2-1-3-6-16;;;/h1-8,13-14,29H,9-12,15H2,(H,25,26);3*1H
InChIKeyJILQVDJDNICKAG-UHFFFAOYSA-N
XLogP4.35
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.84
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride (CID 159605531) is 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride is Cl.Cl.Cl.Oc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c1C=C1C=Nc2ncccc21.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride?
The InChIKey is JILQVDJDNICKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.3ClH/c29-21-19(13-17-14-24-20-18(17)7-4-8-23-20)25-22(26-21)28-11-9-27(10-12-28)15-16-5-2-1-3-6-16;;;/h1-8,13-14,29H,9-12,15H2,(H,25,26);3*1H.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride?
2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride has a molecular weight of 495.84 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;trihydrochloride is sourced from PubChem (CID 159605531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).