[4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C40H54N6O5 — CID 146457513

About [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146457513) has the molecular formula C40H54N6O5 and a molecular weight of 698.91 g/mol. Its IUPAC name is [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 146457513
• Molecular Formula: C40H54N6O5
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.42
• IUPAC Name: [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1c(C)cc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ncn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C40H54N6O5/c1-26-17-30(18-27(2)35(26)50-6)40-14-11-39(12-15-40,13-16-40)24-45(34-19-33(41-25-42-34)29-20-43-46(21-29)38(3,4)5)36(48)28-7-9-32(10-8-28)51-37(49)44-22-31(47)23-44/h17-21,25,28,31-32,47H,7-16,22-24H2,1-6H3
• InChIKey: RIBXFMGXCJYDCN-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 146457513) is [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1c(C)cc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ncn4)(CC2)CC3)cc1C.

What is the InChIKey of [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is RIBXFMGXCJYDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O5/c1-26-17-30(18-27(2)35(26)50-6)40-14-11-39(12-15-40,13-16-40)24-45(34-19-33(41-25-42-34)29-20-43-46(21-29)38(3,4)5)36(48)28-7-9-32(10-8-28)51-37(49)44-22-31(47)23-44/h17-21,25,28,31-32,47H,7-16,22-24H2,1-6H3.

What are the key properties of [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

[4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 698.91 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3,5-dimethylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146457513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).