5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile

C40H44N6O6 — CID 153325925

About 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile

5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 153325925) has the molecular formula C40H44N6O6 and a molecular weight of 704.83 g/mol. Its IUPAC name is 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
• PubChem CID: 153325925
• Molecular Formula: C40H44N6O6
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.33
• IUPAC Name: 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCO)c(OCc5cncc(C#N)c5)n4)c3C)c2C)ccc1CNCCO
• InChI: InChI=1S/C40H44N6O6/c1-27-33(25-50-37-12-10-31(22-42-14-16-47)39(45-37)49-3)6-4-8-35(27)36-9-5-7-34(28(36)2)26-51-38-13-11-32(23-43-15-17-48)40(46-38)52-24-30-18-29(19-41)20-44-21-30/h4-13,18,20-21,42-43,47-48H,14-17,22-26H2,1-3H3
• InChIKey: XMUGGCAFLNGUIS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 163.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile (CID 153325925) is 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCO)c(OCc5cncc(C#N)c5)n4)c3C)c2C)ccc1CNCCO.

What is the InChIKey of 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

The InChIKey is XMUGGCAFLNGUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O6/c1-27-33(25-50-37-12-10-31(22-42-14-16-47)39(45-37)49-3)6-4-8-35(27)36-9-5-7-34(28(36)2)26-51-38-13-11-32(23-43-15-17-48)40(46-38)52-24-30-18-29(19-41)20-44-21-30/h4-13,18,20-21,42-43,47-48H,14-17,22-26H2,1-3H3.

What are the key properties of 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 704.83 g/mol, XLogP of 4.94, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(2-hydroxyethylamino)methyl]-6-[[3-[3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 153325925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).