3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

C24H28N4O2 — CID 154683613

IUPAC3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCOc1cc(-c2cccc(NCC34CCC(c5nc(C)no5)(CC3)CC4)c2)ccn1
InChIInChI=1S/C24H28N4O2/c1-17-27-22(30-28-17)24-10-7-23(8-11-24,9-12-24)16-26-20-5-3-4-18(14-20)19-6-13-25-21(15-19)29-2/h3-6,13-15,26H,7-12,16H2,1-2H3
InChIKeyNGULJVVHTNKLBR-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.15
Rot. Bonds6

About 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 154683613) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID154683613
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCOc1cc(-c2cccc(NCC34CCC(c5nc(C)no5)(CC3)CC4)c2)ccn1
InChIInChI=1S/C24H28N4O2/c1-17-27-22(30-28-17)24-10-7-23(8-11-24,9-12-24)16-26-20-5-3-4-18(14-20)19-6-13-25-21(15-19)29-2/h3-6,13-15,26H,7-12,16H2,1-2H3
InChIKeyNGULJVVHTNKLBR-UHFFFAOYSA-N
XLogP5.15
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 154683613) is 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is COc1cc(-c2cccc(NCC34CCC(c5nc(C)no5)(CC3)CC4)c2)ccn1.
What is the InChIKey of 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is NGULJVVHTNKLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-27-22(30-28-17)24-10-7-23(8-11-24,9-12-24)16-26-20-5-3-4-18(14-20)19-6-13-25-21(15-19)29-2/h3-6,13-15,26H,7-12,16H2,1-2H3.
What are the key properties of 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 404.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-pyridinyl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 154683613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).