[4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

C40H53N5O5 — CID 146457581

About [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate

[4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 146457581) has the molecular formula C40H53N5O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 146457581
• Molecular Formula: C40H53N5O5
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.40
• IUPAC Name: [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[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(-n5ccc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C40H53N5O5/c1-27-22-29(8-11-33(27)49-5)40-17-14-39(15-18-40,16-19-40)26-44(35-23-30(12-20-41-35)45-21-13-34(42-45)38(2,3)4)36(47)28-6-9-32(10-7-28)50-37(48)43-24-31(46)25-43/h8,11-13,20-23,28,31-32,46H,6-7,9-10,14-19,24-26H2,1-5H3
• InChIKey: DYNOGNKQJFOJFE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate (CID 146457581) is [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[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-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[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(-n5ccc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.

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

The InChIKey is DYNOGNKQJFOJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O5/c1-27-22-29(8-11-33(27)49-5)40-17-14-39(15-18-40,16-19-40)26-44(35-23-30(12-20-41-35)45-21-13-34(42-45)38(2,3)4)36(47)28-6-9-32(10-7-28)50-37(48)43-24-31(46)25-43/h8,11-13,20-23,28,31-32,46H,6-7,9-10,14-19,24-26H2,1-5H3.

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

[4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 683.89 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3-tert-butylpyrazol-1-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 146457581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).