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

C39H53N5O5 — CID 146514784

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

[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate (PubChem CID 146514784) has the molecular formula C39H53N5O5 and a molecular weight of 671.88 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] N-(2-hydroxyethyl)carbamate.

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] N-(2-hydroxyethyl)carbamate
• PubChem CID: 146514784
• Molecular Formula: C39H53N5O5
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.40
• 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] N-(2-hydroxyethyl)carbamate
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)NCCO)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C39H53N5O5/c1-27-22-31(8-11-33(27)48-5)39-16-13-38(14-17-39,15-18-39)26-43(35(46)28-6-9-32(10-7-28)49-36(47)41-20-21-45)34-23-29(12-19-40-34)30-24-42-44(25-30)37(2,3)4/h8,11-12,19,22-25,28,32,45H,6-7,9-10,13-18,20-21,26H2,1-5H3,(H,41,47)
• InChIKey: YKXVCDSRCXNDTO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
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] N-(2-hydroxyethyl)carbamate?

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] N-(2-hydroxyethyl)carbamate (CID 146514784) is [4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate.

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] N-(2-hydroxyethyl)carbamate?

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] N-(2-hydroxyethyl)carbamate is COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)NCCO)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] N-(2-hydroxyethyl)carbamate?

The InChIKey is YKXVCDSRCXNDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O5/c1-27-22-31(8-11-33(27)48-5)39-16-13-38(14-17-39,15-18-39)26-43(35(46)28-6-9-32(10-7-28)49-36(47)41-20-21-45)34-23-29(12-19-40-34)30-24-42-44(25-30)37(2,3)4/h8,11-12,19,22-25,28,32,45H,6-7,9-10,13-18,20-21,26H2,1-5H3,(H,41,47).

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] N-(2-hydroxyethyl)carbamate?

[4-[[4-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 671.88 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 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] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 146514784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).