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

C21H34N4O2 — CID 25388966

IUPACN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C21H34N4O2/c1-24-20(11-19(23-24)15-6-4-3-5-7-15)18-13-25-9-8-16(18)10-17(25)12-22-21(26)14-27-2/h11,15-18H,3-10,12-14H2,1-2H3,(H,22,26)/t16-,17+,18-/m0/s1
InChIKeyODDQEWJCLJXNIT-KSZLIROESA-N
MW374.53 g/mol
LogP2.41
Rot. Bonds6

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

N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 25388966) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
PubChem CID25388966
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C21H34N4O2/c1-24-20(11-19(23-24)15-6-4-3-5-7-15)18-13-25-9-8-16(18)10-17(25)12-22-21(26)14-27-2/h11,15-18H,3-10,12-14H2,1-2H3,(H,22,26)/t16-,17+,18-/m0/s1
InChIKeyODDQEWJCLJXNIT-KSZLIROESA-N
XLogP2.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide (CID 25388966) is N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C.
What is the InChIKey of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is ODDQEWJCLJXNIT-KSZLIROESA-N. The full InChI is InChI=1S/C21H34N4O2/c1-24-20(11-19(23-24)15-6-4-3-5-7-15)18-13-25-9-8-16(18)10-17(25)12-22-21(26)14-27-2/h11,15-18H,3-10,12-14H2,1-2H3,(H,22,26)/t16-,17+,18-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 374.53 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 25388966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).