[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate

C42H56N4O5 — CID 157436382

About [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate

[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate (PubChem CID 157436382) has the molecular formula C42H56N4O5 and a molecular weight of 696.93 g/mol. Its IUPAC name is [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate
• PubChem CID: 157436382
• Molecular Formula: C42H56N4O5
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.43
• IUPAC Name: [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C42H56N4O5/c1-28-22-31(10-13-34(28)49-7)42-18-15-41(16-19-42,17-20-42)27-46(35-23-30(14-21-43-35)33-24-50-37(44-33)39(2,3)4)36(47)29-8-11-32(12-9-29)51-38(48)45-25-40(5,6)26-45/h10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3
• InChIKey: DVJYIGYIUIBFGW-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 98.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate?

The IUPAC name of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate (CID 157436382) is [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate.

What is the SMILES notation for [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate?

The canonical SMILES for [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.

What is the InChIKey of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate?

The InChIKey is DVJYIGYIUIBFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N4O5/c1-28-22-31(10-13-34(28)49-7)42-18-15-41(16-19-42,17-20-42)27-46(35-23-30(14-21-43-35)33-24-50-37(44-33)39(2,3)4)36(47)29-8-11-32(12-9-29)51-38(48)45-25-40(5,6)26-45/h10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3.

What are the key properties of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate?

[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate has a molecular weight of 696.93 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 157436382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).