5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine

C20H27BrN4O — CID 155060431

IUPAC5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine
SMILESCC(C)(C)c1noc(C23CCC(CNc4cncc(Br)c4)(CC2)CC3)n1
InChIInChI=1S/C20H27BrN4O/c1-18(2,3)16-24-17(26-25-16)20-7-4-19(5-8-20,6-9-20)13-23-15-10-14(21)11-22-12-15/h10-12,23H,4-9,13H2,1-3H3
InChIKeyDZVWARKITBWKQV-UHFFFAOYSA-N
MW419.37 g/mol
LogP5.23
Rot. Bonds4

About 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine

5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine (PubChem CID 155060431) has the molecular formula C20H27BrN4O and a molecular weight of 419.37 g/mol. Its IUPAC name is 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine
PubChem CID155060431
Molecular FormulaC20H27BrN4O
Molecular Weight419.37 g/mol
Exact Mass418.14
IUPAC Name5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine
SMILESCC(C)(C)c1noc(C23CCC(CNc4cncc(Br)c4)(CC2)CC3)n1
InChIInChI=1S/C20H27BrN4O/c1-18(2,3)16-24-17(26-25-16)20-7-4-19(5-8-20,6-9-20)13-23-15-10-14(21)11-22-12-15/h10-12,23H,4-9,13H2,1-3H3
InChIKeyDZVWARKITBWKQV-UHFFFAOYSA-N
XLogP5.23
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine?
The IUPAC name of 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine (CID 155060431) is 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine.
What is the SMILES notation for 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine?
The canonical SMILES for 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine is CC(C)(C)c1noc(C23CCC(CNc4cncc(Br)c4)(CC2)CC3)n1.
What is the InChIKey of 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine?
The InChIKey is DZVWARKITBWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O/c1-18(2,3)16-24-17(26-25-16)20-7-4-19(5-8-20,6-9-20)13-23-15-10-14(21)11-22-12-15/h10-12,23H,4-9,13H2,1-3H3.
What are the key properties of 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine?
5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine has a molecular weight of 419.37 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine is sourced from PubChem (CID 155060431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).