4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide

C43H61ClN4O10Si2 — CID 174023808

About 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide

4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide (PubChem CID 174023808) has the molecular formula C43H61ClN4O10Si2 and a molecular weight of 885.60 g/mol. Its IUPAC name is 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide
• PubChem CID: 174023808
• Molecular Formula: C43H61ClN4O10Si2
• Molecular Weight: 885.60 g/mol
• Exact Mass: 884.36
• IUPAC Name: 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide
• SMILES: COCOc1cc(C(=O)NCCOCCO)ccc1-c1ccc(-c2nc3nc(O[C@@H]4CO[C@@H]5C(O[Si](C)(C)C(C)(C)C)CO[C@@H]54)n(COCC[Si](C)(C)C)c3cc2Cl)cc1
• InChI: InChI=1S/C43H61ClN4O10Si2/c1-43(2,3)60(8,9)58-36-25-55-38-35(24-54-39(36)38)57-42-47-40-33(48(42)26-53-20-21-59(5,6)7)23-32(44)37(46-40)29-12-10-28(11-13-29)31-15-14-30(22-34(31)56-27-51-4)41(50)45-16-18-52-19-17-49/h10-15,22-23,35-36,38-39,49H,16-21,24-27H2,1-9H3,(H,45,50)/t35-,36?,38-,39-/m1/s1
• InChIKey: FOXMCIICHVVUEK-NWXMYDERSA-N
• XLogP: 7.39
• TPSA: 153.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.60
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide?

The IUPAC name of 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide (CID 174023808) is 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide.

What is the SMILES notation for 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide?

The canonical SMILES for 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide is COCOc1cc(C(=O)NCCOCCO)ccc1-c1ccc(-c2nc3nc(O[C@@H]4CO[C@@H]5C(O[Si](C)(C)C(C)(C)C)CO[C@@H]54)n(COCC[Si](C)(C)C)c3cc2Cl)cc1.

What is the InChIKey of 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide?

The InChIKey is FOXMCIICHVVUEK-NWXMYDERSA-N. The full InChI is InChI=1S/C43H61ClN4O10Si2/c1-43(2,3)60(8,9)58-36-25-55-38-35(24-54-39(36)38)57-42-47-40-33(48(42)26-53-20-21-59(5,6)7)23-32(44)37(46-40)29-12-10-28(11-13-29)31-15-14-30(22-34(31)56-27-51-4)41(50)45-16-18-52-19-17-49/h10-15,22-23,35-36,38-39,49H,16-21,24-27H2,1-9H3,(H,45,50)/t35-,36?,38-,39-/m1/s1.

What are the key properties of 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide?

4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide has a molecular weight of 885.60 g/mol, XLogP of 7.39, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(3R,3aR,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]-N-[2-(2-hydroxyethoxy)ethyl]-3-(methoxymethoxy)benzamide is sourced from PubChem (CID 174023808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).