4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide

C12H22N2O2S — CID 102678774

IUPAC4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2C[C@@H]3CCCN[C@@H]3C2)CC1
InChIInChI=1S/C12H22N2O2S/c15-17(16)6-3-11(4-7-17)14-8-10-2-1-5-13-12(10)9-14/h10-13H,1-9H2/t10-,12+/m0/s1
InChIKeyNFHWCYZGDHXVSN-CMPLNLGQSA-N
MW258.39 g/mol
LogP0.25
Rot. Bonds1

About 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide

4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide (PubChem CID 102678774) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
PubChem CID102678774
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2C[C@@H]3CCCN[C@@H]3C2)CC1
InChIInChI=1S/C12H22N2O2S/c15-17(16)6-3-11(4-7-17)14-8-10-2-1-5-13-12(10)9-14/h10-13H,1-9H2/t10-,12+/m0/s1
InChIKeyNFHWCYZGDHXVSN-CMPLNLGQSA-N
XLogP0.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide with MolForge

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Related Compounds

3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiolane 1,1-dioxide
CID 102678265
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
6-(1-methylazepan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678465
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678235
6-(4-ethylcycloheptyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678338
(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887131
6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678719
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682947
6-(3,4-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678314
6-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678482
6-cycloheptyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 82931358
6-(oxolan-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678402

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide (CID 102678774) is 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide is O=S1(=O)CCC(N2C[C@@H]3CCCN[C@@H]3C2)CC1.
What is the InChIKey of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide?
The InChIKey is NFHWCYZGDHXVSN-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H22N2O2S/c15-17(16)6-3-11(4-7-17)14-8-10-2-1-5-13-12(10)9-14/h10-13H,1-9H2/t10-,12+/m0/s1.
What are the key properties of 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide?
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide has a molecular weight of 258.39 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide is sourced from PubChem (CID 102678774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).