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

C22H36N4O2 — CID 40779145

IUPAC[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C22H36N4O2/c1-15(2)23-22(27)28-14-18-11-17-9-10-26(18)13-19(17)21-12-20(24-25(21)3)16-7-5-4-6-8-16/h12,15-19H,4-11,13-14H2,1-3H3,(H,23,27)/t17-,18+,19-/m0/s1
InChIKeyISTPNCSUOFBTJM-OTWHNJEPSA-N
MW388.56 g/mol
LogP3.78
Rot. Bonds5

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

[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 40779145) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 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-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
PubChem CID40779145
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C22H36N4O2/c1-15(2)23-22(27)28-14-18-11-17-9-10-26(18)13-19(17)21-12-20(24-25(21)3)16-7-5-4-6-8-16/h12,15-19H,4-11,13-14H2,1-3H3,(H,23,27)/t17-,18+,19-/m0/s1
InChIKeyISTPNCSUOFBTJM-OTWHNJEPSA-N
XLogP3.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-propan-2-ylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate (CID 40779145) is [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate.
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-propan-2-ylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C.
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-propan-2-ylcarbamate?
The InChIKey is ISTPNCSUOFBTJM-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-15(2)23-22(27)28-14-18-11-17-9-10-26(18)13-19(17)21-12-20(24-25(21)3)16-7-5-4-6-8-16/h12,15-19H,4-11,13-14H2,1-3H3,(H,23,27)/t17-,18+,19-/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-propan-2-ylcarbamate?
[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 388.56 g/mol, XLogP of 3.78, 5 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-propan-2-ylcarbamate is sourced from PubChem (CID 40779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).