4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid

C34H46N4O5Si — CID 175289263

About 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid

4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid (PubChem CID 175289263) has the molecular formula C34H46N4O5Si and a molecular weight of 618.85 g/mol. Its IUPAC name is 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid
• PubChem CID: 175289263
• Molecular Formula: C34H46N4O5Si
• Molecular Weight: 618.85 g/mol
• Exact Mass: 618.32
• IUPAC Name: 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)CC(CC[Si](C)(C)C)c3cc(C)c(C(=O)O)c(C)c3)n2)C1
• InChI: InChI=1S/C34H46N4O5Si/c1-7-42-28-12-8-9-13-29(28)43-27-11-10-15-38(22-27)31-21-35-20-30(36-31)37-32(39)19-25(14-16-44(4,5)6)26-17-23(2)33(34(40)41)24(3)18-26/h8-9,12-13,17-18,20-21,25,27H,7,10-11,14-16,19,22H2,1-6H3,(H,40,41)(H,36,37,39)
• InChIKey: IVGGQPGAMLGHNY-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid?

The IUPAC name of 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid (CID 175289263) is 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid.

What is the SMILES notation for 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid?

The canonical SMILES for 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid is CCOc1ccccc1OC1CCCN(c2cncc(NC(=O)CC(CC[Si](C)(C)C)c3cc(C)c(C(=O)O)c(C)c3)n2)C1.

What is the InChIKey of 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid?

The InChIKey is IVGGQPGAMLGHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O5Si/c1-7-42-28-12-8-9-13-29(28)43-27-11-10-15-38(22-27)31-21-35-20-30(36-31)37-32(39)19-25(14-16-44(4,5)6)26-17-23(2)33(34(40)41)24(3)18-26/h8-9,12-13,17-18,20-21,25,27H,7,10-11,14-16,19,22H2,1-6H3,(H,40,41)(H,36,37,39).

What are the key properties of 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid?

4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid has a molecular weight of 618.85 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-1-oxo-5-trimethylsilylpentan-3-yl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 175289263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).