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

C26H36N4O — CID 25388969

IUPACN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1
InChIInChI=1S/C26H36N4O/c1-18-8-10-20(11-9-18)26(31)27-16-22-14-21-12-13-30(22)17-23(21)25-15-24(28-29(25)2)19-6-4-3-5-7-19/h8-11,15,19,21-23H,3-7,12-14,16-17H2,1-2H3,(H,27,31)/t21-,22+,23-/m0/s1
InChIKeySCGBSMXCJLAOFS-ZRBLBEILSA-N
MW420.60 g/mol
LogP4.38
Rot. Bonds5

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

N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (PubChem CID 25388969) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
PubChem CID25388969
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC NameN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1
InChIInChI=1S/C26H36N4O/c1-18-8-10-20(11-9-18)26(31)27-16-22-14-21-12-13-30(22)17-23(21)25-15-24(28-29(25)2)19-6-4-3-5-7-19/h8-11,15,19,21-23H,3-7,12-14,16-17H2,1-2H3,(H,27,31)/t21-,22+,23-/m0/s1
InChIKeySCGBSMXCJLAOFS-ZRBLBEILSA-N
XLogP4.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 162955755
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-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 74735445
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162842978
1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389088
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74450937
1-benzyl-3-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40779399
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 25388961
1-benzyl-3-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162796104
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 162816992
[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 74735384
N-[[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796111

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclohexyl-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-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (CID 25388969) is N-[[(2R,4S,5R)-5-(3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The InChIKey is SCGBSMXCJLAOFS-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H36N4O/c1-18-8-10-20(11-9-18)26(31)27-16-22-14-21-12-13-30(22)17-23(21)25-15-24(28-29(25)2)19-6-4-3-5-7-19/h8-11,15,19,21-23H,3-7,12-14,16-17H2,1-2H3,(H,27,31)/t21-,22+,23-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide has a molecular weight of 420.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 25388969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).