5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

C22H22N4O3 — CID 57025025

IUPAC5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCN1C2CC[C@@H]1[C@H](c1nc(-c3ccncc3)no1)[C@@H](c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H22N4O3/c1-26-15-3-4-17(26)20(22-24-21(25-29-22)13-6-8-23-9-7-13)16(11-15)14-2-5-18-19(10-14)28-12-27-18/h2,5-10,15-17,20H,3-4,11-12H2,1H3/t15?,16-,17-,20-/m1/s1
InChIKeyOGPWEVXIBHMDHV-RXKHTKJTSA-N
MW390.44 g/mol
LogP3.59
Rot. Bonds3

About 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 57025025) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID57025025
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCN1C2CC[C@@H]1[C@H](c1nc(-c3ccncc3)no1)[C@@H](c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C22H22N4O3/c1-26-15-3-4-17(26)20(22-24-21(25-29-22)13-6-8-23-9-7-13)16(11-15)14-2-5-18-19(10-14)28-12-27-18/h2,5-10,15-17,20H,3-4,11-12H2,1H3/t15?,16-,17-,20-/m1/s1
InChIKeyOGPWEVXIBHMDHV-RXKHTKJTSA-N
XLogP3.59
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 57025025) is 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is CN1C2CC[C@@H]1[C@H](c1nc(-c3ccncc3)no1)[C@@H](c1ccc3c(c1)OCO3)C2.
What is the InChIKey of 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is OGPWEVXIBHMDHV-RXKHTKJTSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26-15-3-4-17(26)20(22-24-21(25-29-22)13-6-8-23-9-7-13)16(11-15)14-2-5-18-19(10-14)28-12-27-18/h2,5-10,15-17,20H,3-4,11-12H2,1H3/t15?,16-,17-,20-/m1/s1.
What are the key properties of 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 390.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3S)-3-(1,3-benzodioxol-5-yl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 57025025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).