5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C39H40ClN5O5 — CID 166693155

About 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166693155) has the molecular formula C39H40ClN5O5 and a molecular weight of 694.23 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166693155
• Molecular Formula: C39H40ClN5O5
• Molecular Weight: 694.23 g/mol
• Exact Mass: 693.27
• IUPAC Name: 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-n2ccc(CNCCO)cc2=O)c1C
• InChI: InChI=1S/C39H40ClN5O5/c1-26-31(5-3-6-33(26)34-7-4-8-36(27(34)2)45-12-9-28(16-39(45)48)20-42-10-13-46)25-50-38-18-37(32(17-35(38)40)23-43-11-14-47)49-24-30-15-29(19-41)21-44-22-30/h3-9,12,15-18,21-22,42-43,46-47H,10-11,13-14,20,23-25H2,1-2H3
• InChIKey: OLJXIHPVBQEKSI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 141.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.23
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 166693155) is 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-n2ccc(CNCCO)cc2=O)c1C.

What is the InChIKey of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is OLJXIHPVBQEKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN5O5/c1-26-31(5-3-6-33(26)34-7-4-8-36(27(34)2)45-12-9-28(16-39(45)48)20-42-10-13-46)25-50-38-18-37(32(17-35(38)40)23-43-11-14-47)49-24-30-15-29(19-41)21-44-22-30/h3-9,12,15-18,21-22,42-43,46-47H,10-11,13-14,20,23-25H2,1-2H3.

What are the key properties of 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 694.23 g/mol, XLogP of 5.36, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[3-[3-[4-[(2-hydroxyethylamino)methyl]-2-oxo-1-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166693155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).