3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole

C33H35N3O — CID 168858277

IUPAC3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2noc(-c3ccc4c(c3)C=NC4C3CCCC3)n2)ccc1CCc1ccccc1
InChIInChI=1S/C33H35N3O/c1-33(2,3)29-20-25(16-15-23(29)14-13-22-9-5-4-6-10-22)31-35-32(37-36-31)26-17-18-28-27(19-26)21-34-30(28)24-11-7-8-12-24/h4-6,9-10,15-21,24,30H,7-8,11-14H2,1-3H3
InChIKeyRHSQOTAPSOUNQM-UHFFFAOYSA-N
MW489.66 g/mol
LogP8.15
Rot. Bonds6

About 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole

3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole (PubChem CID 168858277) has the molecular formula C33H35N3O and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole
PubChem CID168858277
Molecular FormulaC33H35N3O
Molecular Weight489.66 g/mol
Exact Mass489.28
IUPAC Name3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2noc(-c3ccc4c(c3)C=NC4C3CCCC3)n2)ccc1CCc1ccccc1
InChIInChI=1S/C33H35N3O/c1-33(2,3)29-20-25(16-15-23(29)14-13-22-9-5-4-6-10-22)31-35-32(37-36-31)26-17-18-28-27(19-26)21-34-30(28)24-11-7-8-12-24/h4-6,9-10,15-21,24,30H,7-8,11-14H2,1-3H3
InChIKeyRHSQOTAPSOUNQM-UHFFFAOYSA-N
XLogP8.15
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole (CID 168858277) is 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole is CC(C)(C)c1cc(-c2noc(-c3ccc4c(c3)C=NC4C3CCCC3)n2)ccc1CCc1ccccc1.
What is the InChIKey of 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole?
The InChIKey is RHSQOTAPSOUNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O/c1-33(2,3)29-20-25(16-15-23(29)14-13-22-9-5-4-6-10-22)31-35-32(37-36-31)26-17-18-28-27(19-26)21-34-30(28)24-11-7-8-12-24/h4-6,9-10,15-21,24,30H,7-8,11-14H2,1-3H3.
What are the key properties of 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole?
3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole has a molecular weight of 489.66 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-4-(2-phenylethyl)phenyl]-5-(1-cyclopentyl-1H-isoindol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 168858277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).