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

C27H32N4O2 — CID 25388896

IUPACN-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C)cc2)n(C)n1
InChIInChI=1S/C27H32N4O2/c1-18-8-10-19(11-9-18)27(32)28-16-21-14-20-12-13-31(21)17-23(20)25-15-24(29-30(25)2)22-6-4-5-7-26(22)33-3/h4-11,15,20-21,23H,12-14,16-17H2,1-3H3,(H,28,32)/t20-,21+,23-/m0/s1
InChIKeyUGGXISAOZUKHIT-XJUOHMSHSA-N
MW444.58 g/mol
LogP4.01
Rot. Bonds6

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

N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (PubChem CID 25388896) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
PubChem CID25388896
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C)cc2)n(C)n1
InChIInChI=1S/C27H32N4O2/c1-18-8-10-19(11-9-18)27(32)28-16-21-14-20-12-13-31(21)17-23(20)25-15-24(29-30(25)2)22-6-4-5-7-26(22)33-3/h4-11,15,20-21,23H,12-14,16-17H2,1-3H3,(H,28,32)/t20-,21+,23-/m0/s1
InChIKeyUGGXISAOZUKHIT-XJUOHMSHSA-N
XLogP4.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
CID 91972003
5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)-N-[(2S)-1-oxo-1-(2-oxobutylamino)-4-phenylbutan-2-yl]pyrazole-3-carboxamide
CID 118568960
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568978
N-[(3S)-5-cyclohexyl-1-oxo-1-(2-oxobutylamino)pentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568985
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-methoxyphenyl)pyrazole-3-carboxamide
CID 129226287
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 129226290
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-phenylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 129226752
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide
CID 129226774
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-1-cyclohexyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129226902
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carboxamide
CID 129226903
N-(1-benzylpiperidin-4-yl)-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 3236551
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(4-methoxybenzyl)acetamide
CID 16028260

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (CID 25388896) is N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C)cc2)n(C)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The InChIKey is UGGXISAOZUKHIT-XJUOHMSHSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-8-10-19(11-9-18)27(32)28-16-21-14-20-12-13-31(21)17-23(20)25-15-24(29-30(25)2)22-6-4-5-7-26(22)33-3/h4-11,15,20-21,23H,12-14,16-17H2,1-3H3,(H,28,32)/t20-,21+,23-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 25388896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).