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

C19H26N4O3 — CID 162795795

IUPACN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-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(-c2ccco2)nn1C
InChIInChI=1S/C19H26N4O3/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24)/t13-,14+,15+/m0/s1
InChIKeyMNYPCSKMHNXYET-RRFJBIMHSA-N
MW358.44 g/mol
LogP1.62
Rot. Bonds6

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

N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 162795795) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
PubChem CID162795795
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC NameN-[[(2R,4S,5S)-5-[3-(furan-2-yl)-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(-c2ccco2)nn1C
InChIInChI=1S/C19H26N4O3/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24)/t13-,14+,15+/m0/s1
InChIKeyMNYPCSKMHNXYET-RRFJBIMHSA-N
XLogP1.62
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzamide
CID 163076641
1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162915393
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162842978
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162795792
[(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
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-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 74450901
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74735410
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 25389057
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
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
N-(furan-2-ylmethyl)-1-[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061351

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide (CID 162795795) is N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-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(-c2ccco2)nn1C.
What is the InChIKey of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is MNYPCSKMHNXYET-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24)/t13-,14+,15+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 358.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 162795795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).