(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C16H24N2O3S — CID 133139934

IUPAC(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCS(=O)(=O)N1C[C@@H]2CCCC(OCc3cccnc3)[C@@H]2C1
InChIInChI=1S/C16H24N2O3S/c1-2-22(19,20)18-10-14-6-3-7-16(15(14)11-18)21-12-13-5-4-8-17-9-13/h4-5,8-9,14-16H,2-3,6-7,10-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyPOISFDVXUKMJSI-QMRHZFGWSA-N
MW324.45 g/mol
LogP2.05
Rot. Bonds5

About (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 133139934) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID133139934
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCS(=O)(=O)N1C[C@@H]2CCCC(OCc3cccnc3)[C@@H]2C1
InChIInChI=1S/C16H24N2O3S/c1-2-22(19,20)18-10-14-6-3-7-16(15(14)11-18)21-12-13-5-4-8-17-9-13/h4-5,8-9,14-16H,2-3,6-7,10-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyPOISFDVXUKMJSI-QMRHZFGWSA-N
XLogP2.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 133139934) is (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CCS(=O)(=O)N1C[C@@H]2CCCC(OCc3cccnc3)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is POISFDVXUKMJSI-QMRHZFGWSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-2-22(19,20)18-10-14-6-3-7-16(15(14)11-18)21-12-13-5-4-8-17-9-13/h4-5,8-9,14-16H,2-3,6-7,10-12H2,1H3/t14-,15+,16?/m0/s1.
What are the key properties of (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 324.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 133139934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).