5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C44H51ClN4O4 — CID 139502045

About 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 139502045) has the molecular formula C44H51ClN4O4 and a molecular weight of 735.37 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 139502045
• Molecular Formula: C44H51ClN4O4
• Molecular Weight: 735.37 g/mol
• Exact Mass: 734.36
• IUPAC Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)COC3)c1C
• InChI: InChI=1S/C44H51ClN4O4/c1-32-36(9-6-10-38(32)39-11-7-12-41(33(39)2)51-20-8-17-48-18-13-44(14-19-48)30-50-31-44)29-53-43-23-42(52-28-35-21-34(24-46)25-47-26-35)37(22-40(43)45)27-49-15-4-3-5-16-49/h6-7,9-12,21-23,25-26H,3-5,8,13-20,27-31H2,1-2H3
• InChIKey: IMNWXSMYKKNPFO-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 80.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.37
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
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-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 139502045) is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)COC3)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is IMNWXSMYKKNPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClN4O4/c1-32-36(9-6-10-38(32)39-11-7-12-41(33(39)2)51-20-8-17-48-18-13-44(14-19-48)30-50-31-44)29-53-43-23-42(52-28-35-21-34(24-46)25-47-26-35)37(22-40(43)45)27-49-15-4-3-5-16-49/h6-7,9-12,21-23,25-26H,3-5,8,13-20,27-31H2,1-2H3.

What are the key properties of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 735.37 g/mol, XLogP of 8.92, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139502045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).