3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

C13H16N4O2S — CID 66212008

IUPAC3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CC2CNCC2C1
InChIInChI=1S/C13H16N4O2S/c18-20(19,17-7-9-4-14-5-10(9)8-17)12-6-16-13-11(12)2-1-3-15-13/h1-3,6,9-10,14H,4-5,7-8H2,(H,15,16)
InChIKeyOAQRQZNVSAQUKQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.40
Rot. Bonds2

About 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 66212008) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID66212008
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CC2CNCC2C1
InChIInChI=1S/C13H16N4O2S/c18-20(19,17-7-9-4-14-5-10(9)8-17)12-6-16-13-11(12)2-1-3-15-13/h1-3,6,9-10,14H,4-5,7-8H2,(H,15,16)
InChIKeyOAQRQZNVSAQUKQ-UHFFFAOYSA-N
XLogP0.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (CID 66212008) is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1c[nH]c2ncccc12)N1CC2CNCC2C1.
What is the InChIKey of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OAQRQZNVSAQUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-20(19,17-7-9-4-14-5-10(9)8-17)12-6-16-13-11(12)2-1-3-15-13/h1-3,6,9-10,14H,4-5,7-8H2,(H,15,16).
What are the key properties of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 292.36 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 66212008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).