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

C12H19N3O2S — CID 102680791

IUPAC1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCn1ccc(S(=O)(=O)N2CCCC3CNCC32)c1
InChIInChI=1S/C12H19N3O2S/c1-14-6-4-11(9-14)18(16,17)15-5-2-3-10-7-13-8-12(10)15/h4,6,9-10,12-13H,2-3,5,7-8H2,1H3
InChIKeyFNPGRRRQNPZXCV-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.40
Rot. Bonds2

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

1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102680791) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102680791
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCn1ccc(S(=O)(=O)N2CCCC3CNCC32)c1
InChIInChI=1S/C12H19N3O2S/c1-14-6-4-11(9-14)18(16,17)15-5-2-3-10-7-13-8-12(10)15/h4,6,9-10,12-13H,2-3,5,7-8H2,1H3
InChIKeyFNPGRRRQNPZXCV-UHFFFAOYSA-N
XLogP0.40
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-1-(1-methylpyrrol-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597642
1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680710
1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680697
(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 128845992
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103100547
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680713
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine
CID 128845773
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680781
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597639
2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid
CID 106742467

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102680791) is 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Cn1ccc(S(=O)(=O)N2CCCC3CNCC32)c1.
What is the InChIKey of 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is FNPGRRRQNPZXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14-6-4-11(9-14)18(16,17)15-5-2-3-10-7-13-8-12(10)15/h4,6,9-10,12-13H,2-3,5,7-8H2,1H3.
What are the key properties of 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 269.37 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102680791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).