5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile

C36H38Cl2N4O4 — CID 129020951

About 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020951) has the molecular formula C36H38Cl2N4O4 and a molecular weight of 661.63 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129020951
• Molecular Formula: C36H38Cl2N4O4
• Molecular Weight: 661.63 g/mol
• Exact Mass: 660.23
• IUPAC Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CO)cc2Cl)cccc1-c1cccc(OCCCN2CC(N(C)C)C2)c1Cl
• InChI: InChI=1S/C36H38Cl2N4O4/c1-24-27(23-46-35-15-34(28(21-43)14-32(35)37)45-22-26-13-25(16-39)17-40-18-26)7-4-8-30(24)31-9-5-10-33(36(31)38)44-12-6-11-42-19-29(20-42)41(2)3/h4-5,7-10,13-15,17-18,29,43H,6,11-12,19-23H2,1-3H3
• InChIKey: LMZRJPQPLMSTIQ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 129020951) is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CO)cc2Cl)cccc1-c1cccc(OCCCN2CC(N(C)C)C2)c1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is LMZRJPQPLMSTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N4O4/c1-24-27(23-46-35-15-34(28(21-43)14-32(35)37)45-22-26-13-25(16-39)17-40-18-26)7-4-8-30(24)31-9-5-10-33(36(31)38)44-12-6-11-42-19-29(20-42)41(2)3/h4-5,7-10,13-15,17-18,29,43H,6,11-12,19-23H2,1-3H3.

What are the key properties of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 661.63 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).