5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C41H46Cl2N4O3 — CID 129049094

About 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129049094) has the molecular formula C41H46Cl2N4O3 and a molecular weight of 713.75 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129049094
• Molecular Formula: C41H46Cl2N4O3
• Molecular Weight: 713.75 g/mol
• Exact Mass: 712.29
• IUPAC Name: 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCN2CCCCC2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1Cl
• InChI: InChI=1S/C41H46Cl2N4O3/c1-30-35(12-9-14-38(30)48-20-10-19-46-15-4-2-5-16-46)36-13-8-11-33(41(36)43)29-50-40-23-39(49-28-32-21-31(24-44)25-45-26-32)34(22-37(40)42)27-47-17-6-3-7-18-47/h8-9,11-14,21-23,25-26H,2-7,10,15-20,27-29H2,1H3
• InChIKey: AELFIJDYABESEZ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 70.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.75
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 129049094) is 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CCCCC2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is AELFIJDYABESEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46Cl2N4O3/c1-30-35(12-9-14-38(30)48-20-10-19-46-15-4-2-5-16-46)36-13-8-11-33(41(36)43)29-50-40-23-39(49-28-32-21-31(24-44)25-45-26-32)34(22-37(40)42)27-47-17-6-3-7-18-47/h8-9,11-14,21-23,25-26H,2-7,10,15-20,27-29H2,1H3.

What are the key properties of 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 713.75 g/mol, XLogP of 9.63, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129049094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).