5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C41H41N5O5 — CID 134240528

About 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134240528) has the molecular formula C41H41N5O5 and a molecular weight of 683.81 g/mol. Its IUPAC name is 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134240528
• Molecular Formula: C41H41N5O5
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.31
• IUPAC Name: 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)c(OCc4cncc(C#N)c4)c3)c2C#N)c1
• InChI: InChI=1S/C41H41N5O5/c1-29-16-30(22-44-12-14-47)8-11-40(29)50-26-31-4-2-5-34(18-31)38-7-3-6-36(39(38)21-43)28-49-37-10-9-35(25-45-13-15-48)41(19-37)51-27-33-17-32(20-42)23-46-24-33/h2-11,16-19,23-24,44-45,47-48H,12-15,22,25-28H2,1H3
• InChIKey: FPTQVRUMCVWRSX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 152.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134240528) is 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(COc3ccc(CNCCO)c(OCc4cncc(C#N)c4)c3)c2C#N)c1.

What is the InChIKey of 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is FPTQVRUMCVWRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O5/c1-29-16-30(22-44-12-14-47)8-11-40(29)50-26-31-4-2-5-34(18-31)38-7-3-6-36(39(38)21-43)28-49-37-10-9-35(25-45-13-15-48)41(19-37)51-27-33-17-32(20-42)23-46-24-33/h2-11,16-19,23-24,44-45,47-48H,12-15,22,25-28H2,1H3.

What are the key properties of 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 683.81 g/mol, XLogP of 5.70, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-cyano-3-[3-[[4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134240528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).