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

C27H32N4O2 — CID 154683223

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline
SMILESCCOc1cc(-c2cccc(NCC34CCC(c5nc(C6CC6)no5)(CC3)CC4)c2)ccn1
InChIInChI=1S/C27H32N4O2/c1-2-32-23-17-21(8-15-28-23)20-4-3-5-22(16-20)29-18-26-9-12-27(13-10-26,14-11-26)25-30-24(31-33-25)19-6-7-19/h3-5,8,15-17,19,29H,2,6-7,9-14,18H2,1H3
InChIKeyRKNBJVDJEBMVLL-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.11
Rot. Bonds8

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline (PubChem CID 154683223) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline
PubChem CID154683223
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline
SMILESCCOc1cc(-c2cccc(NCC34CCC(c5nc(C6CC6)no5)(CC3)CC4)c2)ccn1
InChIInChI=1S/C27H32N4O2/c1-2-32-23-17-21(8-15-28-23)20-4-3-5-22(16-20)29-18-26-9-12-27(13-10-26,14-11-26)25-30-24(31-33-25)19-6-7-19/h3-5,8,15-17,19,29H,2,6-7,9-14,18H2,1H3
InChIKeyRKNBJVDJEBMVLL-UHFFFAOYSA-N
XLogP6.11
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.11
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-(2-ethoxy-4-pyridinyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683604
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
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)aniline
CID 154683733
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(4-methylpyrimidin-2-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060782
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[4-(methanesulfonamido)phenyl]phenyl]acetamide
CID 171474336
2-cyclohexyl-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 171473167
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyloxypyrimidin-4-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171473952
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-(3-imidazo[1,2-a]pyridin-7-ylphenyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 155060812
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 171474146

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-(2-ethoxy-4-pyridinyl)aniline?
The IUPAC name of 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) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)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-(2-ethoxy-4-pyridinyl)aniline?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline is CCOc1cc(-c2cccc(NCC34CCC(c5nc(C6CC6)no5)(CC3)CC4)c2)ccn1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline?
The InChIKey is RKNBJVDJEBMVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-2-32-23-17-21(8-15-28-23)20-4-3-5-22(16-20)29-18-26-9-12-27(13-10-26,14-11-26)25-30-24(31-33-25)19-6-7-19/h3-5,8,15-17,19,29H,2,6-7,9-14,18H2,1H3.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-ethoxy-4-pyridinyl)aniline has a molecular weight of 444.58 g/mol, XLogP of 6.11, 8 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-(2-ethoxy-4-pyridinyl)aniline is sourced from PubChem (CID 154683223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).