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

C28H34N4O4 — CID 163133581

IUPACN-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCOc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1OC
InChIInChI=1S/C28H34N4O4/c1-31-25(15-24(30-31)20-9-10-26(34-2)27(14-20)35-3)23-17-32-12-11-19(23)13-21(32)16-29-28(33)18-36-22-7-5-4-6-8-22/h4-10,14-15,19,21,23H,11-13,16-18H2,1-3H3,(H,29,33)/t19-,21+,23+/m0/s1
InChIKeyHBRLGUHLKWLDDW-XKCSPQBFSA-N
MW490.60 g/mol
LogP3.48
Rot. Bonds9

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

N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (PubChem CID 163133581) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
PubChem CID163133581
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
SMILESCOc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1OC
InChIInChI=1S/C28H34N4O4/c1-31-25(15-24(30-31)20-9-10-26(34-2)27(14-20)35-3)23-17-32-12-11-19(23)13-21(32)16-29-28(33)18-36-22-7-5-4-6-8-22/h4-10,14-15,19,21,23H,11-13,16-18H2,1-3H3,(H,29,33)/t19-,21+,23+/m0/s1
InChIKeyHBRLGUHLKWLDDW-XKCSPQBFSA-N
XLogP3.48
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74450809
N-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
CID 74735739
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74735787
1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163083332
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 25388961
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 40779543
1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74735793
[(2R,4R,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162796131
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779537
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 74735795
1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162795843
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 25389016

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide (CID 163133581) is N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1OC.
What is the InChIKey of N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
The InChIKey is HBRLGUHLKWLDDW-XKCSPQBFSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-31-25(15-24(30-31)20-9-10-26(34-2)27(14-20)35-3)23-17-32-12-11-19(23)13-21(32)16-29-28(33)18-36-22-7-5-4-6-8-22/h4-10,14-15,19,21,23H,11-13,16-18H2,1-3H3,(H,29,33)/t19-,21+,23+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide?
N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide has a molecular weight of 490.60 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 163133581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).