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

C49H47N7O6 — CID 134231725

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

5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134231725) has the molecular formula C49H47N7O6 and a molecular weight of 829.96 g/mol. Its IUPAC name is 5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134231725
• Molecular Formula: C49H47N7O6
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.36
• IUPAC Name: 5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1cc(CNCCO)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CNCCO)cc3C)c2C#N)c1
• InChI: InChI=1S/C49H47N7O6/c1-33-13-42(27-53-9-11-57)48(60-30-38-15-36(20-50)23-55-25-38)18-46(33)59-29-35-5-3-6-40(17-35)44-8-4-7-41(45(44)22-52)32-62-47-19-49(43(14-34(47)2)28-54-10-12-58)61-31-39-16-37(21-51)24-56-26-39/h3-8,13-19,23-26,53-54,57-58H,9-12,27-32H2,1-2H3
• InChIKey: LLYSJBFSKCPBGC-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 198.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile (CID 134231725) is 5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile is Cc1cc(CNCCO)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CNCCO)cc3C)c2C#N)c1.

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

The InChIKey is LLYSJBFSKCPBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N7O6/c1-33-13-42(27-53-9-11-57)48(60-30-38-15-36(20-50)23-55-25-38)18-46(33)59-29-35-5-3-6-40(17-35)44-8-4-7-41(45(44)22-52)32-62-47-19-49(43(14-34(47)2)28-54-10-12-58)61-31-39-16-37(21-51)24-56-26-39/h3-8,13-19,23-26,53-54,57-58H,9-12,27-32H2,1-2H3.

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

5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 829.96 g/mol, XLogP of 6.86, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-[2-cyano-3-[[5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]-2-methylphenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134231725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).