5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C46H58ClN5O3 — CID 139502056

About 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 139502056) has the molecular formula C46H58ClN5O3 and a molecular weight of 764.46 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 139502056
• Molecular Formula: C46H58ClN5O3
• Molecular Weight: 764.46 g/mol
• Exact Mass: 763.42
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCCCCNCCCC2)c1C
• InChI: InChI=1S/C46H58ClN5O3/c1-35-39(14-11-15-41(35)42-16-12-17-44(36(42)2)53-25-13-24-51-20-7-3-5-18-49-19-6-10-21-51)34-55-46-28-45(54-33-38-26-37(29-48)30-50-31-38)40(27-43(46)47)32-52-22-8-4-9-23-52/h11-12,14-17,26-28,30-31,49H,3-10,13,18-25,32-34H2,1-2H3
• InChIKey: AOWAVAUMTNYFQX-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 82.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.46
LogP ≤ 5	9.66
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-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 139502056) is 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCCCCNCCCC2)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is AOWAVAUMTNYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58ClN5O3/c1-35-39(14-11-15-41(35)42-16-12-17-44(36(42)2)53-25-13-24-51-20-7-3-5-18-49-19-6-10-21-51)34-55-46-28-45(54-33-38-26-37(29-48)30-50-31-38)40(27-43(46)47)32-52-22-8-4-9-23-52/h11-12,14-17,26-28,30-31,49H,3-10,13,18-25,32-34H2,1-2H3.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 764.46 g/mol, XLogP of 9.66, 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-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139502056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).