N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide

C27H38N4O3 — CID 40779527

About N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide (PubChem CID 40779527) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
• PubChem CID: 40779527
• Molecular Formula: C27H38N4O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
• SMILES: COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C3CCCCC3)n(C)n2)cc1OC
• InChI: InChI=1S/C27H38N4O3/c1-30-24(15-23(29-30)20-9-10-25(33-2)26(14-20)34-3)22-17-31-12-11-19(22)13-21(31)16-28-27(32)18-7-5-4-6-8-18/h9-10,14-15,18-19,21-22H,4-8,11-13,16-17H2,1-3H3,(H,28,32)/t19-,21+,22-/m0/s1
• InChIKey: PRMYXQIDDZRQTF-NNWRFLSQSA-N
• XLogP: 3.98
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide (CID 40779527) is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C3CCCCC3)n(C)n2)cc1OC.

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

The InChIKey is PRMYXQIDDZRQTF-NNWRFLSQSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-30-24(15-23(29-30)20-9-10-25(33-2)26(14-20)34-3)22-17-31-12-11-19(22)13-21(31)16-28-27(32)18-7-5-4-6-8-18/h9-10,14-15,18-19,21-22H,4-8,11-13,16-17H2,1-3H3,(H,28,32)/t19-,21+,22-/m0/s1.

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

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide has a molecular weight of 466.63 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 40779527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).