N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide

C26H36N4O3 — CID 40776941

IUPACN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-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)nc(C)n2)cc1OC
InChIInChI=1S/C26H36N4O3/c1-16-28-21(18-7-8-23(32-5)24(12-18)33-6)13-22(29-16)20-15-30-10-9-17(20)11-19(30)14-27-25(31)26(2,3)4/h7-8,12-13,17,19-20H,9-11,14-15H2,1-6H3,(H,27,31)/t17-,19+,20-/m0/s1
InChIKeyXCUHXCZMOGHTGB-SXLOBPIMSA-N
MW452.60 g/mol
LogP3.81
Rot. Bonds6

About N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide

N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 40776941) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID40776941
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC NameN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-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)nc(C)n2)cc1OC
InChIInChI=1S/C26H36N4O3/c1-16-28-21(18-7-8-23(32-5)24(12-18)33-6)13-22(29-16)20-15-30-10-9-17(20)11-19(30)14-27-25(31)26(2,3)4/h7-8,12-13,17,19-20H,9-11,14-15H2,1-6H3,(H,27,31)/t17-,19+,20-/m0/s1
InChIKeyXCUHXCZMOGHTGB-SXLOBPIMSA-N
XLogP3.81
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide (CID 40776941) is N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-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)nc(C)n2)cc1OC.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is XCUHXCZMOGHTGB-SXLOBPIMSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-16-28-21(18-7-8-23(32-5)24(12-18)33-6)13-22(29-16)20-15-30-10-9-17(20)11-19(30)14-27-25(31)26(2,3)4/h7-8,12-13,17,19-20H,9-11,14-15H2,1-6H3,(H,27,31)/t17-,19+,20-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 452.60 g/mol, XLogP of 3.81, 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-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 40776941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).