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

C25H36N4O3 — CID 40779513

IUPACN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C(C)(C)C)n(C)n2)cc1OC
InChIInChI=1S/C25H36N4O3/c1-25(2,3)24(30)26-14-18-11-16-9-10-29(18)15-19(16)21-13-20(27-28(21)4)17-7-8-22(31-5)23(12-17)32-6/h7-8,12-13,16,18-19H,9-11,14-15H2,1-6H3,(H,26,30)/t16-,18+,19-/m0/s1
InChIKeyFFSCWMCXOMDFOS-UHOSZYNNSA-N
MW440.59 g/mol
LogP3.44
Rot. Bonds6

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

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 40779513) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID40779513
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C(C)(C)C)n(C)n2)cc1OC
InChIInChI=1S/C25H36N4O3/c1-25(2,3)24(30)26-14-18-11-16-9-10-29(18)15-19(16)21-13-20(27-28(21)4)17-7-8-22(31-5)23(12-17)32-6/h7-8,12-13,16,18-19H,9-11,14-15H2,1-6H3,(H,26,30)/t16-,18+,19-/m0/s1
InChIKeyFFSCWMCXOMDFOS-UHOSZYNNSA-N
XLogP3.44
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide (CID 40779513) is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C(C)(C)C)n(C)n2)cc1OC.
What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is FFSCWMCXOMDFOS-UHOSZYNNSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-25(2,3)24(30)26-14-18-11-16-9-10-29(18)15-19(16)21-13-20(27-28(21)4)17-7-8-22(31-5)23(12-17)32-6/h7-8,12-13,16,18-19H,9-11,14-15H2,1-6H3,(H,26,30)/t16-,18+,19-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 440.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 40779513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).