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

C39H52N6O5 — CID 146457536

About [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3-methylphenyl)-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-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146457536) has the molecular formula C39H52N6O5 and a molecular weight of 684.88 g/mol. Its IUPAC name is [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3-methylphenyl)-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-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 146457536
• Molecular Formula: C39H52N6O5
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.40
• IUPAC Name: [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• SMILES: COc1ccc(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/C39H52N6O5/c1-26-18-29(8-11-33(26)49-5)39-15-12-38(13-16-39,14-17-39)24-44(34-19-32(40-25-41-34)28-20-42-45(21-28)37(2,3)4)35(47)27-6-9-31(10-7-27)50-36(48)43-22-30(46)23-43/h8,11,18-21,25,27,30-31,46H,6-7,9-10,12-17,22-24H2,1-5H3
• InChIKey: MNDXMXHPAFPSIL-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	6.41
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-methylphenyl)-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-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 146457536) is [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is COc1ccc(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-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The InChIKey is MNDXMXHPAFPSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O5/c1-26-18-29(8-11-33(26)49-5)39-15-12-38(13-16-39,14-17-39)24-44(34-19-32(40-25-41-34)28-20-42-45(21-28)37(2,3)4)35(47)27-6-9-31(10-7-27)50-36(48)43-22-30(46)23-43/h8,11,18-21,25,27,30-31,46H,6-7,9-10,12-17,22-24H2,1-5H3.

What are the key properties of [4-[[6-(1-tert-butylpyrazol-4-yl)pyrimidin-4-yl]-[[4-(4-methoxy-3-methylphenyl)-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-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 684.88 g/mol, XLogP of 6.41, 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-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146457536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).