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

C42H57N5O5 — CID 146457911

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

[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate (PubChem CID 146457911) has the molecular formula C42H57N5O5 and a molecular weight of 711.95 g/mol. Its IUPAC name is [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate
• PubChem CID: 146457911
• Molecular Formula: C42H57N5O5
• Molecular Weight: 711.95 g/mol
• Exact Mass: 711.44
• IUPAC Name: [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(O)CC5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C42H57N5O5/c1-29-24-33(8-11-36(29)51-5)42-18-15-41(16-19-42,17-20-42)28-46(37-25-31(12-21-43-37)32-26-44-47(27-32)40(2,3)4)38(49)30-6-9-35(10-7-30)52-39(50)45-22-13-34(48)14-23-45/h8,11-12,21,24-27,30,34-35,48H,6-7,9-10,13-20,22-23,28H2,1-5H3
• InChIKey: SNUJUGTUUZAPGM-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.95
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate (CID 146457911) is [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate.

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

The canonical SMILES for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(O)CC5)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C.

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

The InChIKey is SNUJUGTUUZAPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N5O5/c1-29-24-33(8-11-36(29)51-5)42-18-15-41(16-19-42,17-20-42)28-46(37-25-31(12-21-43-37)32-26-44-47(27-32)40(2,3)4)38(49)30-6-9-35(10-7-30)52-39(50)45-22-13-34(48)14-23-45/h8,11-12,21,24-27,30,34-35,48H,6-7,9-10,13-20,22-23,28H2,1-5H3.

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

[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate has a molecular weight of 711.95 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 146457911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).