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

C16H24N2O2S — CID 102681105

IUPAC(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(CS(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-13(14-6-3-2-4-7-14)12-21(19,20)18-10-15-8-5-9-17-16(15)11-18/h2-4,6-7,13,15-17H,5,8-12H2,1H3/t13?,15-,16+/m0/s1
InChIKeyFTKQMYBAVRECME-PXWJKWRZSA-N
MW308.45 g/mol
LogP1.80
Rot. Bonds4

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

(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681105) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681105
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(CS(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-13(14-6-3-2-4-7-14)12-21(19,20)18-10-15-8-5-9-17-16(15)11-18/h2-4,6-7,13,15-17H,5,8-12H2,1H3/t13?,15-,16+/m0/s1
InChIKeyFTKQMYBAVRECME-PXWJKWRZSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(2-phenylpropyl)-3-pyrrolidin-2-ylpiperidine
CID 61101148
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66771891
(3S)-1-(2-phenylpropylsulfonyl)piperidin-3-ol
CID 107225038
(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 43602951
(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678792
(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 67445491
[1-(2-phenylpropylsulfonyl)pyrrolidin-3-yl]methanol
CID 80686704
2-phenyl-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide
CID 80686709
6-(2-chlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681021
6-(2-bromophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680908
3-methyl-1-(2-phenylpropylsulfonyl)azetidin-3-amine
CID 80687838
methyl 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]acetate
CID 102681077

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681105) is (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(CS(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1)c1ccccc1.
What is the InChIKey of (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is FTKQMYBAVRECME-PXWJKWRZSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(14-6-3-2-4-7-14)12-21(19,20)18-10-15-8-5-9-17-16(15)11-18/h2-4,6-7,13,15-17H,5,8-12H2,1H3/t13?,15-,16+/m0/s1.
What are the key properties of (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 308.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).