1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C11H22N2O2S — CID 102681509

IUPAC1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCS(=O)(=O)CCCN1CCCC2CNCC21
InChIInChI=1S/C11H22N2O2S/c1-16(14,15)7-3-6-13-5-2-4-10-8-12-9-11(10)13/h10-12H,2-9H2,1H3
InChIKeyJVOSCVKHUQVXQV-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.10
Rot. Bonds4

About 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681509) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681509
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCS(=O)(=O)CCCN1CCCC2CNCC21
InChIInChI=1S/C11H22N2O2S/c1-16(14,15)7-3-6-13-5-2-4-10-8-12-9-11(10)13/h10-12H,2-9H2,1H3
InChIKeyJVOSCVKHUQVXQV-UHFFFAOYSA-N
XLogP0.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

2-cyclohexyl-1-(2-methylsulfonylethyl)piperazine
CID 64845062
2-cyclohexyl-5-methyl-1-(3-methylsulfonylpropyl)piperazine
CID 64843977
1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95342506
1-(2-methoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681300
2-[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339524
1-(2-propan-2-yloxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681888
2-cyclopropyl-5,5-dimethyl-1-(3-methylsulfonylpropyl)piperazine
CID 64838935
[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 63192291
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propane-1-sulfonyl chloride
CID 112594724
1-(2-ethylbutyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677947
5-cyclopropyl-2-methyl-1-(3-methylsulfonylpropyl)piperazine
CID 64862396
3-[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]propan-1-amine
CID 63762474

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681509) is 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CS(=O)(=O)CCCN1CCCC2CNCC21.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is JVOSCVKHUQVXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-16(14,15)7-3-6-13-5-2-4-10-8-12-9-11(10)13/h10-12H,2-9H2,1H3.
What are the key properties of 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 246.38 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).