8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline

C20H21N5O2S — CID 126858187

IUPAC8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline
SMILESCc1cc(N2CC3CN(S(=O)(=O)c4cccc5cccnc45)CC3C2)ncn1
InChIInChI=1S/C20H21N5O2S/c1-14-8-19(23-13-22-14)24-9-16-11-25(12-17(16)10-24)28(26,27)18-6-2-4-15-5-3-7-21-20(15)18/h2-8,13,16-17H,9-12H2,1H3
InChIKeyJATATVKVZJYPBV-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.09
Rot. Bonds3

About 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline

8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline (PubChem CID 126858187) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline.

Molecular Properties

Compound Name8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline
PubChem CID126858187
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline
SMILESCc1cc(N2CC3CN(S(=O)(=O)c4cccc5cccnc45)CC3C2)ncn1
InChIInChI=1S/C20H21N5O2S/c1-14-8-19(23-13-22-14)24-9-16-11-25(12-17(16)10-24)28(26,27)18-6-2-4-15-5-3-7-21-20(15)18/h2-8,13,16-17H,9-12H2,1H3
InChIKeyJATATVKVZJYPBV-UHFFFAOYSA-N
XLogP2.09
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline?
The IUPAC name of 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline (CID 126858187) is 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline.
What is the SMILES notation for 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline?
The canonical SMILES for 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline is Cc1cc(N2CC3CN(S(=O)(=O)c4cccc5cccnc45)CC3C2)ncn1.
What is the InChIKey of 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline?
The InChIKey is JATATVKVZJYPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-8-19(23-13-22-14)24-9-16-11-25(12-17(16)10-24)28(26,27)18-6-2-4-15-5-3-7-21-20(15)18/h2-8,13,16-17H,9-12H2,1H3.
What are the key properties of 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline?
8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline has a molecular weight of 395.49 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]quinoline is sourced from PubChem (CID 126858187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).