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

C26H30N4O2 — CID 154683618

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline
SMILESc1cc(NCC23CCC(c4nc(C5CC5)no4)(CC2)CC3)cc(-c2cc(C3CC3)on2)c1
InChIInChI=1S/C26H30N4O2/c1-2-19(21-15-22(31-29-21)17-4-5-17)14-20(3-1)27-16-25-8-11-26(12-9-25,13-10-25)24-28-23(30-32-24)18-6-7-18/h1-3,14-15,17-18,27H,4-13,16H2
InChIKeyFFOYZTUXNQQKSY-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.18
Rot. Bonds7

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline (PubChem CID 154683618) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline
PubChem CID154683618
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline
SMILESc1cc(NCC23CCC(c4nc(C5CC5)no4)(CC2)CC3)cc(-c2cc(C3CC3)on2)c1
InChIInChI=1S/C26H30N4O2/c1-2-19(21-15-22(31-29-21)17-4-5-17)14-20(3-1)27-16-25-8-11-26(12-9-25,13-10-25)24-28-23(30-32-24)18-6-7-18/h1-3,14-15,17-18,27H,4-13,16H2
InChIKeyFFOYZTUXNQQKSY-UHFFFAOYSA-N
XLogP6.18
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline (CID 154683618) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline is c1cc(NCC23CCC(c4nc(C5CC5)no4)(CC2)CC3)cc(-c2cc(C3CC3)on2)c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline?
The InChIKey is FFOYZTUXNQQKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-19(21-15-22(31-29-21)17-4-5-17)14-20(3-1)27-16-25-8-11-26(12-9-25,13-10-25)24-28-23(30-32-24)18-6-7-18/h1-3,14-15,17-18,27H,4-13,16H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline has a molecular weight of 430.55 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline is sourced from PubChem (CID 154683618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).