5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C42H48Cl2N4O4 — CID 129049468

About 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129049468) has the molecular formula C42H48Cl2N4O4 and a molecular weight of 743.78 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129049468
• Molecular Formula: C42H48Cl2N4O4
• Molecular Weight: 743.78 g/mol
• Exact Mass: 742.31
• IUPAC Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCC(C)(O)CC2)c1Cl
• InChI: InChI=1S/C42H48Cl2N4O4/c1-30-33(9-6-10-35(30)36-11-7-12-38(41(36)44)50-20-8-17-47-18-13-42(2,49)14-19-47)29-52-40-23-39(51-28-32-21-31(24-45)25-46-26-32)34(22-37(40)43)27-48-15-4-3-5-16-48/h6-7,9-12,21-23,25-26,49H,3-5,8,13-20,27-29H2,1-2H3
• InChIKey: SIHPDVUZLMQTIN-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.78
LogP ≤ 5	9.00
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-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 129049468) is 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCC(C)(O)CC2)c1Cl.

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

The InChIKey is SIHPDVUZLMQTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Cl2N4O4/c1-30-33(9-6-10-35(30)36-11-7-12-38(41(36)44)50-20-8-17-47-18-13-42(2,49)14-19-47)29-52-40-23-39(51-28-32-21-31(24-45)25-46-26-32)34(22-37(40)43)27-48-15-4-3-5-16-48/h6-7,9-12,21-23,25-26,49H,3-5,8,13-20,27-29H2,1-2H3.

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

5-[[4-chloro-5-[[3-[2-chloro-3-[3-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 743.78 g/mol, XLogP of 9.00, 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-(4-hydroxy-4-methylpiperidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129049468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).