[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate

C28H40N4O2 — CID 25389565

About [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate

[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate (PubChem CID 25389565) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
• PubChem CID: 25389565
• Molecular Formula: C28H40N4O2
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.32
• IUPAC Name: [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
• SMILES: CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1
• InChI: InChI=1S/C28H40N4O2/c1-19(2)20-9-11-23(12-10-20)29-28(33)34-18-24-15-22-13-14-32(24)17-25(22)27-16-26(30-31(27)3)21-7-5-4-6-8-21/h9-12,16,19,21-22,24-25H,4-8,13-15,17-18H2,1-3H3,(H,29,33)/t22-,24+,25-/m0/s1
• InChIKey: HCGVRYLSCUFLJK-CAOCKLPOSA-N
• XLogP: 6.02
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate?

The IUPAC name of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate (CID 25389565) is [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate.

What is the SMILES notation for [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate?

The canonical SMILES for [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1.

What is the InChIKey of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate?

The InChIKey is HCGVRYLSCUFLJK-CAOCKLPOSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-19(2)20-9-11-23(12-10-20)29-28(33)34-18-24-15-22-13-14-32(24)17-25(22)27-16-26(30-31(27)3)21-7-5-4-6-8-21/h9-12,16,19,21-22,24-25H,4-8,13-15,17-18H2,1-3H3,(H,29,33)/t22-,24+,25-/m0/s1.

What are the key properties of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate?

[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 464.65 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 25389565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).