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

C20H28N4O2 — CID 45360422

IUPAC[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CN)n(C)n2)cc1OC
InChIInChI=1S/C20H28N4O2/c1-23-18(16-12-24-7-6-13(16)8-15(24)11-21)10-17(22-23)14-4-5-19(25-2)20(9-14)26-3/h4-5,9-10,13,15-16H,6-8,11-12,21H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyMCFXKATUFJKKGP-IMJJTQAJSA-N
MW356.47 g/mol
LogP2.24
Rot. Bonds5

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

[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 45360422) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID45360422
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CN)n(C)n2)cc1OC
InChIInChI=1S/C20H28N4O2/c1-23-18(16-12-24-7-6-13(16)8-15(24)11-21)10-17(22-23)14-4-5-19(25-2)20(9-14)26-3/h4-5,9-10,13,15-16H,6-8,11-12,21H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyMCFXKATUFJKKGP-IMJJTQAJSA-N
XLogP2.24
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 45360422) is [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CN)n(C)n2)cc1OC.
What is the InChIKey of [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is MCFXKATUFJKKGP-IMJJTQAJSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-23-18(16-12-24-7-6-13(16)8-15(24)11-21)10-17(22-23)14-4-5-19(25-2)20(9-14)26-3/h4-5,9-10,13,15-16H,6-8,11-12,21H2,1-3H3/t13-,15+,16-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 356.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 45360422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).