6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol

C29H33N5O — CID 24800151

IUPAC6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1cccc(/C=C/c2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C29H33N5O/c1-20-5-4-6-22(17-20)8-9-23-10-11-25-27(18-23)34(19-26-28(35)12-7-21(2)30-26)29(32-25)31-24-13-15-33(3)16-14-24/h4-12,17-18,24,35H,13-16,19H2,1-3H3,(H,31,32)/b9-8+
InChIKeyVLSYIRBTVVACBF-CMDGGOBGSA-N
MW467.62 g/mol
LogP5.48
Rot. Bonds6

About 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol

6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol (PubChem CID 24800151) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol.

Molecular Properties

Compound Name6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol
PubChem CID24800151
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1cccc(/C=C/c2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C29H33N5O/c1-20-5-4-6-22(17-20)8-9-23-10-11-25-27(18-23)34(19-26-28(35)12-7-21(2)30-26)29(32-25)31-24-13-15-33(3)16-14-24/h4-12,17-18,24,35H,13-16,19H2,1-3H3,(H,31,32)/b9-8+
InChIKeyVLSYIRBTVVACBF-CMDGGOBGSA-N
XLogP5.48
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol?
The IUPAC name of 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol (CID 24800151) is 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol.
What is the SMILES notation for 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol?
The canonical SMILES for 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol is Cc1cccc(/C=C/c2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol?
The InChIKey is VLSYIRBTVVACBF-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H33N5O/c1-20-5-4-6-22(17-20)8-9-23-10-11-25-27(18-23)34(19-26-28(35)12-7-21(2)30-26)29(32-25)31-24-13-15-33(3)16-14-24/h4-12,17-18,24,35H,13-16,19H2,1-3H3,(H,31,32)/b9-8+.
What are the key properties of 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol?
6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol has a molecular weight of 467.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[6-[(E)-2-(3-methylphenyl)ethenyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 24800151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).