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

C26H38N4O3 — CID 40779505

IUPACN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C
InChIInChI=1S/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/t18-,20+,21-/m0/s1
InChIKeyWNYAYSNQIPQABA-TYPHKJRUSA-N
MW454.62 g/mol
LogP3.83
Rot. Bonds9

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

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide (PubChem CID 40779505) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 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-ethylbutanamide.

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-ethylbutanamide
PubChem CID40779505
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC NameN-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C
InChIInChI=1S/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/t18-,20+,21-/m0/s1
InChIKeyWNYAYSNQIPQABA-TYPHKJRUSA-N
XLogP3.83
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.83
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-ethylbutanamide with MolForge

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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-ethylbutanamide?
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-ethylbutanamide (CID 40779505) is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide.
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-ethylbutanamide?
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-ethylbutanamide is CCC(CC)C(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C.
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-ethylbutanamide?
The InChIKey is WNYAYSNQIPQABA-TYPHKJRUSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-6-17(7-2)26(31)27-15-20-12-18-10-11-30(20)16-21(18)23-14-22(28-29(23)3)19-8-9-24(32-4)25(13-19)33-5/h8-9,13-14,17-18,20-21H,6-7,10-12,15-16H2,1-5H3,(H,27,31)/t18-,20+,21-/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-ethylbutanamide?
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide has a molecular weight of 454.62 g/mol, XLogP of 3.83, 9 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-ethylbutanamide is sourced from PubChem (CID 40779505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).