(3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H27N5O2 — CID 172670075

IUPAC(3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCC(C)Cc1nc(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)no1
InChIInChI=1S/C18H27N5O2/c1-12(2)6-18-20-17(21-25-18)11-22-9-13-7-15(23-5-3-4-19-23)16(24)8-14(13)10-22/h3-5,12-16,24H,6-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyASFAFQUOEYTRCG-QKPAOTATSA-N
MW345.45 g/mol
LogP1.91
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172670075) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172670075
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCC(C)Cc1nc(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)no1
InChIInChI=1S/C18H27N5O2/c1-12(2)6-18-20-17(21-25-18)11-22-9-13-7-15(23-5-3-4-19-23)16(24)8-14(13)10-22/h3-5,12-16,24H,6-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyASFAFQUOEYTRCG-QKPAOTATSA-N
XLogP1.91
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-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)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172670075) is (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CC(C)Cc1nc(CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)no1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ASFAFQUOEYTRCG-QKPAOTATSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12(2)6-18-20-17(21-25-18)11-22-9-13-7-15(23-5-3-4-19-23)16(24)8-14(13)10-22/h3-5,12-16,24H,6-11H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 345.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172670075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).