(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H30N4O4 — CID 172660429

IUPAC(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOCCc1noc(CN2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C21H30N4O4/c1-13-4-5-18(14(2)22-13)28-19-9-16-11-25(10-15(16)8-17(19)26)12-21-23-20(24-29-21)6-7-27-3/h4-5,15-17,19,26H,6-12H2,1-3H3/t15-,16+,17+,19+/m0/s1
InChIKeyYPHZNLIXELFBIA-DODZYUBVSA-N
MW402.50 g/mol
LogP1.92
Rot. Bonds7

About (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172660429) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172660429
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOCCc1noc(CN2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C21H30N4O4/c1-13-4-5-18(14(2)22-13)28-19-9-16-11-25(10-15(16)8-17(19)26)12-21-23-20(24-29-21)6-7-27-3/h4-5,15-17,19,26H,6-12H2,1-3H3/t15-,16+,17+,19+/m0/s1
InChIKeyYPHZNLIXELFBIA-DODZYUBVSA-N
XLogP1.92
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172660429) is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COCCc1noc(CN2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is YPHZNLIXELFBIA-DODZYUBVSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13-4-5-18(14(2)22-13)28-19-9-16-11-25(10-15(16)8-17(19)26)12-21-23-20(24-29-21)6-7-27-3/h4-5,15-17,19,26H,6-12H2,1-3H3/t15-,16+,17+,19+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 402.50 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172660429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).