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

C26H30N4O — CID 154683351

IUPAC3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCc1cc(C23CCC(CNc4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)ccn1
InChIInChI=1S/C26H30N4O/c1-18-15-21(7-14-27-18)26-11-8-25(9-12-26,10-13-26)17-28-22-4-2-3-20(16-22)24-29-23(30-31-24)19-5-6-19/h2-4,7,14-16,19,28H,5-6,8-13,17H2,1H3
InChIKeyITGLFUGAQZNSFS-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.02
Rot. Bonds6

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

3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 154683351) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID154683351
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCc1cc(C23CCC(CNc4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)ccn1
InChIInChI=1S/C26H30N4O/c1-18-15-21(7-14-27-18)26-11-8-25(9-12-26,10-13-26)17-28-22-4-2-3-20(16-22)24-29-23(30-31-24)19-5-6-19/h2-4,7,14-16,19,28H,5-6,8-13,17H2,1H3
InChIKeyITGLFUGAQZNSFS-UHFFFAOYSA-N
XLogP6.02
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-fluoro-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060740
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline
CID 154683223
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
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
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 154683602
5-(2-chloro-4-pyridinyl)-3-cyclopropyl-1,2,4-oxadiazole
CID 53353035
N-[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pentyl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 155063225
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 155063258
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]ethanamine
CID 55237242
methyl 4-bromo-3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]benzoate
CID 47063216
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3,3-dimethylpiperidine-1-carboxamide
CID 154683591
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3,3-difluoro-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclopentane-1-carboxamide
CID 155060577

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 154683351) is 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is Cc1cc(C23CCC(CNc4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)ccn1.
What is the InChIKey of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is ITGLFUGAQZNSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-18-15-21(7-14-27-18)26-11-8-25(9-12-26,10-13-26)17-28-22-4-2-3-20(16-22)24-29-23(30-31-24)19-5-6-19/h2-4,7,14-16,19,28H,5-6,8-13,17H2,1H3.
What are the key properties of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 414.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 154683351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).