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

C28H34N4O3 — CID 154682875

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline
SMILESc1cc(NCC23CCC(c4nc(C5CC5)no4)(CC2)CC3)cc(-c2cnc(C3CCOCC3)o2)c1
InChIInChI=1S/C28H34N4O3/c1-2-21(23-17-29-25(34-23)20-6-14-33-15-7-20)16-22(3-1)30-18-27-8-11-28(12-9-27,13-10-27)26-31-24(32-35-26)19-4-5-19/h1-3,16-17,19-20,30H,4-15,18H2
InChIKeyFNVNZVYRXNOPAH-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.20
Rot. Bonds7

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline (PubChem CID 154682875) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 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-(oxan-4-yl)-1,3-oxazol-5-yl]aniline.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline
PubChem CID154682875
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline
SMILESc1cc(NCC23CCC(c4nc(C5CC5)no4)(CC2)CC3)cc(-c2cnc(C3CCOCC3)o2)c1
InChIInChI=1S/C28H34N4O3/c1-2-21(23-17-29-25(34-23)20-6-14-33-15-7-20)16-22(3-1)30-18-27-8-11-28(12-9-27,13-10-27)26-31-24(32-35-26)19-4-5-19/h1-3,16-17,19-20,30H,4-15,18H2
InChIKeyFNVNZVYRXNOPAH-UHFFFAOYSA-N
XLogP6.20
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-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-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline (CID 154682875) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-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-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline is c1cc(NCC23CCC(c4nc(C5CC5)no4)(CC2)CC3)cc(-c2cnc(C3CCOCC3)o2)c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
The InChIKey is FNVNZVYRXNOPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-2-21(23-17-29-25(34-23)20-6-14-33-15-7-20)16-22(3-1)30-18-27-8-11-28(12-9-27,13-10-27)26-31-24(32-35-26)19-4-5-19/h1-3,16-17,19-20,30H,4-15,18H2.
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-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline has a molecular weight of 474.61 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxan-4-yl)-1,3-oxazol-5-yl]aniline is sourced from PubChem (CID 154682875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).