4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate

C37H45N2O7Si- — CID 22128786

About 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate

4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate (PubChem CID 22128786) has the molecular formula C37H45N2O7Si- and a molecular weight of 657.86 g/mol. Its IUPAC name is 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 22128786
• Molecular Formula: C37H45N2O7Si-
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.30
• IUPAC Name: 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
• SMILES: C[Si](C)(C)CCOCOc1cc(COC2CN(C(=O)[O-])CCC2c2ccc(OCCOCc3cccnc3)cc2)cc2ccccc12
• InChI: InChI=1S/C37H46N2O7Si/c1-47(2,3)20-19-43-27-46-35-22-29(21-31-8-4-5-9-33(31)35)26-45-36-24-39(37(40)41)16-14-34(36)30-10-12-32(13-11-30)44-18-17-42-25-28-7-6-15-38-23-28/h4-13,15,21-23,34,36H,14,16-20,24-27H2,1-3H3,(H,40,41)/p-1
• InChIKey: XBPMWDLRFXGRHV-UHFFFAOYSA-M
• XLogP: 6.24
• TPSA: 102.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate (CID 22128786) is 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate is C[Si](C)(C)CCOCOc1cc(COC2CN(C(=O)[O-])CCC2c2ccc(OCCOCc3cccnc3)cc2)cc2ccccc12.

What is the InChIKey of 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is XBPMWDLRFXGRHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H46N2O7Si/c1-47(2,3)20-19-43-27-46-35-22-29(21-31-8-4-5-9-33(31)35)26-45-36-24-39(37(40)41)16-14-34(36)30-10-12-32(13-11-30)44-18-17-42-25-28-7-6-15-38-23-28/h4-13,15,21-23,34,36H,14,16-20,24-27H2,1-3H3,(H,40,41)/p-1.

What are the key properties of 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 657.86 g/mol, XLogP of 6.24, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 22128786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).