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

C27H34N4O2 — CID 154683602

IUPACN-[[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
SMILESCC(C)(C)c1nc(C23CCC(CNc4cccc(-c5cc(C6CC6)no5)c4)(CC2)CC3)no1
InChIInChI=1S/C27H34N4O2/c1-25(2,3)24-29-23(31-33-24)27-12-9-26(10-13-27,11-14-27)17-28-20-6-4-5-19(15-20)22-16-21(30-32-22)18-7-8-18/h4-6,15-16,18,28H,7-14,17H2,1-3H3
InChIKeyVDPPECDYJWUPQW-UHFFFAOYSA-N
MW446.60 g/mol
LogP6.60
Rot. Bonds6

About 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

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 (PubChem CID 154683602) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID154683602
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[[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
SMILESCC(C)(C)c1nc(C23CCC(CNc4cccc(-c5cc(C6CC6)no5)c4)(CC2)CC3)no1
InChIInChI=1S/C27H34N4O2/c1-25(2,3)24-29-23(31-33-24)27-12-9-26(10-13-27,11-14-27)17-28-20-6-4-5-19(15-20)22-16-21(30-32-22)18-7-8-18/h4-6,15-16,18,28H,7-14,17H2,1-3H3
InChIKeyVDPPECDYJWUPQW-UHFFFAOYSA-N
XLogP6.60
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nc(C23CCC(CNc4cccc(-c5cc(C6CC6)no5)c4)(CC2)CC3)no1.
What is the InChIKey of 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?
The InChIKey is VDPPECDYJWUPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-25(2,3)24-29-23(31-33-24)27-12-9-26(10-13-27,11-14-27)17-28-20-6-4-5-19(15-20)22-16-21(30-32-22)18-7-8-18/h4-6,15-16,18,28H,7-14,17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 446.60 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).