2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane

C36H48ClN3O5Si2 — CID 140681615

About 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane

2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane (PubChem CID 140681615) has the molecular formula C36H48ClN3O5Si2 and a molecular weight of 694.42 g/mol. Its IUPAC name is 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane
• PubChem CID: 140681615
• Molecular Formula: C36H48ClN3O5Si2
• Molecular Weight: 694.42 g/mol
• Exact Mass: 693.28
• IUPAC Name: 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane
• SMILES: C[Si](C)(C)CCOCn1c(O[C@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)nc2nc(-c3ccc(CC[Si](C)(C)C)cc3)c(Cl)cc21
• InChI: InChI=1S/C36H48ClN3O5Si2/c1-46(2,3)18-16-25-12-14-26(15-13-25)33-29(37)21-30-34(38-33)39-36(40(30)24-41-17-19-47(4,5)6)44-28-20-31-32(42-22-28)23-43-35(45-31)27-10-8-7-9-11-27/h7-15,21,28,31-32,35H,16-20,22-24H2,1-6H3/t28-,31+,32-,35?/m1/s1
• InChIKey: RYMNIIPCSWWCPC-IYPDRGRQSA-N
• XLogP: 8.60
• TPSA: 76.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.42
LogP ≤ 5	8.60
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane?

The IUPAC name of 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane (CID 140681615) is 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane.

What is the SMILES notation for 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane?

The canonical SMILES for 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1c(O[C@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)nc2nc(-c3ccc(CC[Si](C)(C)C)cc3)c(Cl)cc21.

What is the InChIKey of 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane?

The InChIKey is RYMNIIPCSWWCPC-IYPDRGRQSA-N. The full InChI is InChI=1S/C36H48ClN3O5Si2/c1-46(2,3)18-16-25-12-14-26(15-13-25)33-29(37)21-30-34(38-33)39-36(40(30)24-41-17-19-47(4,5)6)44-28-20-31-32(42-22-28)23-43-35(45-31)27-10-8-7-9-11-27/h7-15,21,28,31-32,35H,16-20,22-24H2,1-6H3/t28-,31+,32-,35?/m1/s1.

What are the key properties of 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane?

2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane has a molecular weight of 694.42 g/mol, XLogP of 8.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane is sourced from PubChem (CID 140681615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).