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

C41H48ClN5O3 — CID 145438262

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

5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145438262) has the molecular formula C41H48ClN5O3 and a molecular weight of 694.32 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145438262
• Molecular Formula: C41H48ClN5O3
• Molecular Weight: 694.32 g/mol
• Exact Mass: 693.34
• IUPAC Name: 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCN2CCCCC2)cccc1-c1ccnc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1C
• InChI: InChI=1S/C41H48ClN5O3/c1-30-36(35-11-9-12-39(31(35)2)48-20-10-19-46-15-5-3-6-16-46)13-14-45-38(30)29-50-41-23-40(49-28-33-21-32(24-43)25-44-26-33)34(22-37(41)42)27-47-17-7-4-8-18-47/h9,11-14,21-23,25-26H,3-8,10,15-20,27-29H2,1-2H3
• InChIKey: QKCCQGUWKGBDLC-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 83.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.32
LogP ≤ 5	8.68
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-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 145438262) is 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CCCCC2)cccc1-c1ccnc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1C.

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

The InChIKey is QKCCQGUWKGBDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN5O3/c1-30-36(35-11-9-12-39(31(35)2)48-20-10-19-46-15-5-3-6-16-46)13-14-45-38(30)29-50-41-23-40(49-28-33-21-32(24-43)25-44-26-33)34(22-37(41)42)27-47-17-7-4-8-18-47/h9,11-14,21-23,25-26H,3-8,10,15-20,27-29H2,1-2H3.

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

5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 694.32 g/mol, XLogP of 8.68, 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-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145438262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).