3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol

C23H23N5O3 — CID 162530804

IUPAC3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(N4CCN(c5ccccn5)CC4)cc3[nH]2)cc(O)c1O
InChIInChI=1S/C23H23N5O3/c1-31-20-13-15(12-19(29)22(20)30)23-25-17-6-5-16(14-18(17)26-23)27-8-10-28(11-9-27)21-4-2-3-7-24-21/h2-7,12-14,29-30H,8-11H2,1H3,(H,25,26)
InChIKeyAJYOYIXUPOBFIJ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.37
Rot. Bonds4

About 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol

3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol (PubChem CID 162530804) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol
PubChem CID162530804
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(N4CCN(c5ccccn5)CC4)cc3[nH]2)cc(O)c1O
InChIInChI=1S/C23H23N5O3/c1-31-20-13-15(12-19(29)22(20)30)23-25-17-6-5-16(14-18(17)26-23)27-8-10-28(11-9-27)21-4-2-3-7-24-21/h2-7,12-14,29-30H,8-11H2,1H3,(H,25,26)
InChIKeyAJYOYIXUPOBFIJ-UHFFFAOYSA-N
XLogP3.37
TPSA97.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid
CID 162531087
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CID 162530946
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
2-(5-ethoxy-1H-indazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 135820313
2-methoxy-4-(4-pyridin-2-ylpiperazin-1-yl)aniline
CID 63671263
6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 163409283
4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenol
CID 136663190
6-(4-pyridin-2-ylpiperazin-1-yl)quinoline
CID 110454797
4-(1H-imidazo[4,5-b]pyridin-2-yl)-2,6-dimethoxyphenol
CID 154667096
6-(4-methylidenepiperazin-4-ium-1-yl)-2-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 123687680
6-chloro-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 82562731
2-methoxy-4-(6-phenyl-1H-benzimidazol-2-yl)phenol
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol?
The IUPAC name of 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol (CID 162530804) is 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol is COc1cc(-c2nc3ccc(N4CCN(c5ccccn5)CC4)cc3[nH]2)cc(O)c1O.
What is the InChIKey of 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol?
The InChIKey is AJYOYIXUPOBFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-20-13-15(12-19(29)22(20)30)23-25-17-6-5-16(14-18(17)26-23)27-8-10-28(11-9-27)21-4-2-3-7-24-21/h2-7,12-14,29-30H,8-11H2,1H3,(H,25,26).
What are the key properties of 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol?
3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol has a molecular weight of 417.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162530804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).