2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

C34H35N5O2 — CID 11445866

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1
InChIInChI=1S/C34H35N5O2/c1-26-18-28(21-38(23-30-11-4-7-15-35-30)20-27-10-2-3-14-33(27)40)34(41)29(19-26)22-39(24-31-12-5-8-16-36-31)25-32-13-6-9-17-37-32/h2-19,40-41H,20-25H2,1H3
InChIKeyVFELWMABDRXJAD-UHFFFAOYSA-N
MW545.69 g/mol
LogP6.00
Rot. Bonds12

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 11445866) has the molecular formula C34H35N5O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
PubChem CID11445866
Molecular FormulaC34H35N5O2
Molecular Weight545.69 g/mol
Exact Mass545.28
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1
InChIInChI=1S/C34H35N5O2/c1-26-18-28(21-38(23-30-11-4-7-15-35-30)20-27-10-2-3-14-33(27)40)34(41)29(19-26)22-39(24-31-12-5-8-16-36-31)25-32-13-6-9-17-37-32/h2-19,40-41H,20-25H2,1H3
InChIKeyVFELWMABDRXJAD-UHFFFAOYSA-N
XLogP6.00
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (CID 11445866) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The InChIKey is VFELWMABDRXJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2/c1-26-18-28(21-38(23-30-11-4-7-15-35-30)20-27-10-2-3-14-33(27)40)34(41)29(19-26)22-39(24-31-12-5-8-16-36-31)25-32-13-6-9-17-37-32/h2-19,40-41H,20-25H2,1H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 545.69 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 11445866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).