1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone

C38H50ClN3O6Si2 — CID 162426127

About 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone

1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone (PubChem CID 162426127) has the molecular formula C38H50ClN3O6Si2 and a molecular weight of 736.46 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone
• PubChem CID: 162426127
• Molecular Formula: C38H50ClN3O6Si2
• Molecular Weight: 736.46 g/mol
• Exact Mass: 735.29
• IUPAC Name: 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O[Si](C)(C)C(C)(C)C)n(COCC[Si](C)(C)C)c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C38H50ClN3O6Si2/c1-24(43)25-10-12-26(13-11-25)27-14-16-28(17-15-27)33-29(39)20-30-36(40-33)41-37(42(30)23-44-18-19-49(5,6)7)47-31-21-45-35-32(22-46-34(31)35)48-50(8,9)38(2,3)4/h10-17,20,31-32,34-35H,18-19,21-23H2,1-9H3/t31-,32-,34-,35-/m1/s1
• InChIKey: ULKNQTNLBIPVIA-LNLXGNHNSA-N
• XLogP: 8.87
• TPSA: 93.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.46
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone (CID 162426127) is 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O[Si](C)(C)C(C)(C)C)n(COCC[Si](C)(C)C)c4cc3Cl)cc2)cc1.

What is the InChIKey of 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone?

The InChIKey is ULKNQTNLBIPVIA-LNLXGNHNSA-N. The full InChI is InChI=1S/C38H50ClN3O6Si2/c1-24(43)25-10-12-26(13-11-25)27-14-16-28(17-15-27)33-29(39)20-30-36(40-33)41-37(42(30)23-44-18-19-49(5,6)7)47-31-21-45-35-32(22-46-34(31)35)48-50(8,9)38(2,3)4/h10-17,20,31-32,34-35H,18-19,21-23H2,1-9H3/t31-,32-,34-,35-/m1/s1.

What are the key properties of 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone?

1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone has a molecular weight of 736.46 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 162426127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).