1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C26H31N5O2 — CID 163051318

IUPAC1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C26H31N5O2/c1-30-25(15-24(29-30)18-6-4-3-5-7-18)23-17-31-13-12-19(23)14-21(31)16-27-26(32)28-20-8-10-22(33-2)11-9-20/h3-11,15,19,21,23H,12-14,16-17H2,1-2H3,(H2,27,28,32)/t19-,21+,23+/m0/s1
InChIKeyJEAXPXKRWFVKBI-XKCSPQBFSA-N
MW445.57 g/mol
LogP4.10
Rot. Bonds6

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

1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 163051318) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID163051318
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C26H31N5O2/c1-30-25(15-24(29-30)18-6-4-3-5-7-18)23-17-31-13-12-19(23)14-21(31)16-27-26(32)28-20-8-10-22(33-2)11-9-20/h3-11,15,19,21,23H,12-14,16-17H2,1-2H3,(H2,27,28,32)/t19-,21+,23+/m0/s1
InChIKeyJEAXPXKRWFVKBI-XKCSPQBFSA-N
XLogP4.10
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74735410
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74450937
1-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25388872
methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735525
1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162807534
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735396
methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735428
1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389045
N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40779275
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
[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162795988

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 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) is 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccccc3)nn2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is JEAXPXKRWFVKBI-XKCSPQBFSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-30-25(15-24(29-30)18-6-4-3-5-7-18)23-17-31-13-12-19(23)14-21(31)16-27-26(32)28-20-8-10-22(33-2)11-9-20/h3-11,15,19,21,23H,12-14,16-17H2,1-2H3,(H2,27,28,32)/t19-,21+,23+/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 445.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 163051318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).