[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

C20H22N6O3 — CID 136642184

IUPAC[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2nc(O)c(C=C3C=Nc4ncccc43)[nH]2)CC1
InChIInChI=1S/C20H22N6O3/c27-18-15(11-13-12-22-17-14(13)3-1-5-21-17)23-20(24-18)26-8-6-25(7-9-26)19(28)16-4-2-10-29-16/h1,3,5,11-12,16,27H,2,4,6-10H2,(H,23,24)
InChIKeyIEZNBMOQUGSSHH-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.59
Rot. Bonds3

About [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 136642184) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID136642184
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(c2nc(O)c(C=C3C=Nc4ncccc43)[nH]2)CC1
InChIInChI=1S/C20H22N6O3/c27-18-15(11-13-12-22-17-14(13)3-1-5-21-17)23-20(24-18)26-8-6-25(7-9-26)19(28)16-4-2-10-29-16/h1,3,5,11-12,16,27H,2,4,6-10H2,(H,23,24)
InChIKeyIEZNBMOQUGSSHH-UHFFFAOYSA-N
XLogP1.59
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(hydroxymethyl)piperidin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
CID 135712643
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
CID 135712499
[4-(1,6-naphthyridin-8-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91953490
2-(furan-2-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136627613
oxan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854880
[4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 15984574
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 39782177
[4-(3-methylpyrazin-2-yl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 39782178
[(2S)-oxolan-2-yl]-[4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51963972
[4-(4-hydroxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47098482
[(2S)-oxolan-2-yl]-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 95875384
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042

Frequently Asked Questions

What is the IUPAC name of [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 136642184) is [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(c2nc(O)c(C=C3C=Nc4ncccc43)[nH]2)CC1.
What is the InChIKey of [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is IEZNBMOQUGSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c27-18-15(11-13-12-22-17-14(13)3-1-5-21-17)23-20(24-18)26-8-6-25(7-9-26)19(28)16-4-2-10-29-16/h1,3,5,11-12,16,27H,2,4,6-10H2,(H,23,24).
What are the key properties of [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 394.44 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 136642184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).