3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C36H50ClN7O5Si — CID 136640251

About 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136640251) has the molecular formula C36H50ClN7O5Si and a molecular weight of 724.38 g/mol. Its IUPAC name is 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136640251
• Molecular Formula: C36H50ClN7O5Si
• Molecular Weight: 724.38 g/mol
• Exact Mass: 723.33
• IUPAC Name: 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1CCC(Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cnc4OCCO[Si](C)(C)C(C)(C)C)c32)CC1
• InChI: InChI=1S/C36H50ClN7O5Si/c1-22-10-12-23(13-11-22)21-44-31-26(40-34(44)43-14-15-46-29-9-7-8-28(29)43)19-27(32-41-35(45)49-42-32)39-30(31)25-18-24(37)20-38-33(25)47-16-17-48-50(5,6)36(2,3)4/h18-20,22-23,28-29H,7-17,21H2,1-6H3,(H,41,42,45)/t22?,23?,28-,29-/m0/s1
• InChIKey: OCNAVBLAOKOKIO-NOJQHCIRSA-N
• XLogP: 7.47
• TPSA: 133.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.38
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 136640251) is 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cnc4OCCO[Si](C)(C)C(C)(C)C)c32)CC1.

What is the InChIKey of 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is OCNAVBLAOKOKIO-NOJQHCIRSA-N. The full InChI is InChI=1S/C36H50ClN7O5Si/c1-22-10-12-23(13-11-22)21-44-31-26(40-34(44)43-14-15-46-29-9-7-8-28(29)43)19-27(32-41-35(45)49-42-32)39-30(31)25-18-24(37)20-38-33(25)47-16-17-48-50(5,6)36(2,3)4/h18-20,22-23,28-29H,7-17,21H2,1-6H3,(H,41,42,45)/t22?,23?,28-,29-/m0/s1.

What are the key properties of 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 724.38 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-chloro-3-pyridinyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136640251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).