2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

C34H49N5O2 — CID 123719313

About 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 123719313) has the molecular formula C34H49N5O2 and a molecular weight of 559.80 g/mol. Its IUPAC name is 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
• PubChem CID: 123719313
• Molecular Formula: C34H49N5O2
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.39
• IUPAC Name: 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
• SMILES: Cc1cc(CN2CCN(C(C)C)CCN(C(C)C)CC2)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1
• InChI: InChI=1S/C34H49N5O2/c1-26(2)38-16-14-36(15-17-39(19-18-38)27(3)4)23-30-20-28(5)21-31(34(30)41)24-37(25-32-11-8-9-13-35-32)22-29-10-6-7-12-33(29)40/h6-13,20-21,26-27,40-41H,14-19,22-25H2,1-5H3
• InChIKey: JTWJRNTWJLWHFJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 66.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?

The IUPAC name of 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (CID 123719313) is 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.

What is the SMILES notation for 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?

The canonical SMILES for 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1cc(CN2CCN(C(C)C)CCN(C(C)C)CC2)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1.

What is the InChIKey of 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?

The InChIKey is JTWJRNTWJLWHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O2/c1-26(2)38-16-14-36(15-17-39(19-18-38)27(3)4)23-30-20-28(5)21-31(34(30)41)24-37(25-32-11-8-9-13-35-32)22-29-10-6-7-12-33(29)40/h6-13,20-21,26-27,40-41H,14-19,22-25H2,1-5H3.

What are the key properties of 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?

2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 559.80 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 123719313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).