(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C20H25N3O5 — CID 172674015

IUPAC(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCCc1nnc(N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)o1
InChIInChI=1S/C20H25N3O5/c1-2-3-19-21-22-20(28-19)23-9-12-6-15(24)17(7-13(12)10-23)27-14-4-5-16-18(8-14)26-11-25-16/h4-5,8,12-13,15,17,24H,2-3,6-7,9-11H2,1H3/t12-,13+,15+,17+/m0/s1
InChIKeyOHPPZMRJOFVOED-TZDHZFECSA-N
MW387.44 g/mol
LogP2.41
Rot. Bonds5

About (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172674015) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172674015
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCCc1nnc(N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)o1
InChIInChI=1S/C20H25N3O5/c1-2-3-19-21-22-20(28-19)23-9-12-6-15(24)17(7-13(12)10-23)27-14-4-5-16-18(8-14)26-11-25-16/h4-5,8,12-13,15,17,24H,2-3,6-7,9-11H2,1H3/t12-,13+,15+,17+/m0/s1
InChIKeyOHPPZMRJOFVOED-TZDHZFECSA-N
XLogP2.41
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(1-ethylimidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661937
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668915
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(2-methylsulfanylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667074
(3aR,5R,6R,7aS)-2-(1,3-benzodioxol-4-ylmethyl)-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670704
(3aR,5R,6R,7aS)-2-[(2-amino-3-pyridinyl)methyl]-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172659022
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 172657881
1-[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-amino-2-methylpropan-1-one
CID 172661599
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172658346
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172663363
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670580
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 172656088
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655927

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172674015) is (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCCc1nnc(N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)o1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is OHPPZMRJOFVOED-TZDHZFECSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-3-19-21-22-20(28-19)23-9-12-6-15(24)17(7-13(12)10-23)27-14-4-5-16-18(8-14)26-11-25-16/h4-5,8,12-13,15,17,24H,2-3,6-7,9-11H2,1H3/t12-,13+,15+,17+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 387.44 g/mol, XLogP of 2.41, 5 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-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172674015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).