2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride

C20H26Cl2N6O2 — CID 135712650

IUPAC2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
SMILESCl.Cl.Oc1nc(N2CCN(CC3CCCO3)CC2)[nH]c1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C20H24N6O2.2ClH/c27-19-17(11-14-12-22-18-16(14)4-1-5-21-18)23-20(24-19)26-8-6-25(7-9-26)13-15-3-2-10-28-15;;/h1,4-5,11-12,15,27H,2-3,6-10,13H2,(H,23,24);2*1H/b14-11+;;
InChIKeyQYFMTEORZGVFJH-IVKCLRODSA-N
MW453.37 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride

2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride (PubChem CID 135712650) has the molecular formula C20H26Cl2N6O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride.

Molecular Properties

Compound Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
PubChem CID135712650
Molecular FormulaC20H26Cl2N6O2
Molecular Weight453.37 g/mol
Exact Mass452.15
IUPAC Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
SMILESCl.Cl.Oc1nc(N2CCN(CC3CCCO3)CC2)[nH]c1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C20H24N6O2.2ClH/c27-19-17(11-14-12-22-18-16(14)4-1-5-21-18)23-20(24-19)26-8-6-25(7-9-26)13-15-3-2-10-28-15;;/h1,4-5,11-12,15,27H,2-3,6-10,13H2,(H,23,24);2*1H/b14-11+;;
InChIKeyQYFMTEORZGVFJH-IVKCLRODSA-N
XLogP2.91
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 136642184
2-[3-(hydroxymethyl)piperidin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
CID 135712643
2-phenyl-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
CID 135463519
2-(furan-2-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136627613
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032
6-hydroxy-5-(indol-3-ylidenemethyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 882217
4-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 47014446
4-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 95710949
4-methyl-2-[4-(oxan-2-ylmethyl)piperazin-1-yl]pyrimidine
CID 171327906
3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione
CID 130182221
N-(2-methylphenyl)-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336906
2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione
CID 130182251

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
The IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride (CID 135712650) is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride.
What is the SMILES notation for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
The canonical SMILES for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride is Cl.Cl.Oc1nc(N2CCN(CC3CCCO3)CC2)[nH]c1/C=C1\C=Nc2ncccc21.
What is the InChIKey of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
The InChIKey is QYFMTEORZGVFJH-IVKCLRODSA-N. The full InChI is InChI=1S/C20H24N6O2.2ClH/c27-19-17(11-14-12-22-18-16(14)4-1-5-21-18)23-20(24-19)26-8-6-25(7-9-26)13-15-3-2-10-28-15;;/h1,4-5,11-12,15,27H,2-3,6-10,13H2,(H,23,24);2*1H/b14-11+;;.
What are the key properties of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride?
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride has a molecular weight of 453.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride is sourced from PubChem (CID 135712650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).