2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole

C25H29N3O — CID 21483646

IUPAC2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole
SMILESc1ccc(C(CCN2CC3CCCCC3C2)(c2ccccc2)c2nnco2)cc1
InChIInChI=1S/C25H29N3O/c1-3-11-22(12-4-1)25(24-27-26-19-29-24,23-13-5-2-6-14-23)15-16-28-17-20-9-7-8-10-21(20)18-28/h1-6,11-14,19-21H,7-10,15-18H2
InChIKeyXDYIGOLVZZRCPM-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.92
Rot. Bonds6

About 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole

2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole (PubChem CID 21483646) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole
PubChem CID21483646
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole
SMILESc1ccc(C(CCN2CC3CCCCC3C2)(c2ccccc2)c2nnco2)cc1
InChIInChI=1S/C25H29N3O/c1-3-11-22(12-4-1)25(24-27-26-19-29-24,23-13-5-2-6-14-23)15-16-28-17-20-9-7-8-10-21(20)18-28/h1-6,11-14,19-21H,7-10,15-18H2
InChIKeyXDYIGOLVZZRCPM-UHFFFAOYSA-N
XLogP4.92
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole (CID 21483646) is 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole is c1ccc(C(CCN2CC3CCCCC3C2)(c2ccccc2)c2nnco2)cc1.
What is the InChIKey of 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole?
The InChIKey is XDYIGOLVZZRCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-3-11-22(12-4-1)25(24-27-26-19-29-24,23-13-5-2-6-14-23)15-16-28-17-20-9-7-8-10-21(20)18-28/h1-6,11-14,19-21H,7-10,15-18H2.
What are the key properties of 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole?
2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole has a molecular weight of 387.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,1-diphenylpropyl]-1,3,4-oxadiazole is sourced from PubChem (CID 21483646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).