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

C26H30N4O3 — CID 163080219

IUPAC[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCOc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4COC(=O)Nc3ccccc3)n(C)n2)cc1
InChIInChI=1S/C26H30N4O3/c1-29-25(15-24(28-29)18-8-10-22(32-2)11-9-18)23-16-30-13-12-19(23)14-21(30)17-33-26(31)27-20-6-4-3-5-7-20/h3-11,15,19,21,23H,12-14,16-17H2,1-2H3,(H,27,31)/t19-,21+,23+/m0/s1
InChIKeyIOCMTMLZCRHJBH-XKCSPQBFSA-N
MW446.55 g/mol
LogP4.52
Rot. Bonds6

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

[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (PubChem CID 163080219) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
PubChem CID163080219
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESCOc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4COC(=O)Nc3ccccc3)n(C)n2)cc1
InChIInChI=1S/C26H30N4O3/c1-29-25(15-24(28-29)18-8-10-22(32-2)11-9-18)23-16-30-13-12-19(23)14-21(30)17-33-26(31)27-20-6-4-3-5-7-20/h3-11,15,19,21,23H,12-14,16-17H2,1-2H3,(H,27,31)/t19-,21+,23+/m0/s1
InChIKeyIOCMTMLZCRHJBH-XKCSPQBFSA-N
XLogP4.52
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 25389529
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 162795883
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163051318
[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162795988
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 44716362
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 25389521
[(2R,4R,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
CID 162796152
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40779139
methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735525
[(2R,4S,5R)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
CID 25389560

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The IUPAC name of [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (CID 163080219) is [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4COC(=O)Nc3ccccc3)n(C)n2)cc1.
What is the InChIKey of [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The InChIKey is IOCMTMLZCRHJBH-XKCSPQBFSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-29-25(15-24(28-29)18-8-10-22(32-2)11-9-18)23-16-30-13-12-19(23)14-21(30)17-33-26(31)27-20-6-4-3-5-7-20/h3-11,15,19,21,23H,12-14,16-17H2,1-2H3,(H,27,31)/t19-,21+,23+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate has a molecular weight of 446.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 163080219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).