6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline

C22H22FN3O2S — CID 118936702

IUPAC6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1ccc(F)cc1)c1cnc2ccc(N3CC4CCNCC4C3)cc2c1
InChIInChI=1S/C22H22FN3O2S/c23-18-1-4-20(5-2-18)29(27,28)21-10-16-9-19(3-6-22(16)25-12-21)26-13-15-7-8-24-11-17(15)14-26/h1-6,9-10,12,15,17,24H,7-8,11,13-14H2
InChIKeyXKNRCNWMBHVJOM-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.25
Rot. Bonds3

About 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline

6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline (PubChem CID 118936702) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline.

Molecular Properties

Compound Name6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline
PubChem CID118936702
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1ccc(F)cc1)c1cnc2ccc(N3CC4CCNCC4C3)cc2c1
InChIInChI=1S/C22H22FN3O2S/c23-18-1-4-20(5-2-18)29(27,28)21-10-16-9-19(3-6-22(16)25-12-21)26-13-15-7-8-24-11-17(15)14-26/h1-6,9-10,12,15,17,24H,7-8,11,13-14H2
InChIKeyXKNRCNWMBHVJOM-UHFFFAOYSA-N
XLogP3.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline?
The IUPAC name of 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline (CID 118936702) is 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline.
What is the SMILES notation for 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline?
The canonical SMILES for 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline is O=S(=O)(c1ccc(F)cc1)c1cnc2ccc(N3CC4CCNCC4C3)cc2c1.
What is the InChIKey of 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline?
The InChIKey is XKNRCNWMBHVJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-18-1-4-20(5-2-18)29(27,28)21-10-16-9-19(3-6-22(16)25-12-21)26-13-15-7-8-24-11-17(15)14-26/h1-6,9-10,12,15,17,24H,7-8,11,13-14H2.
What are the key properties of 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline?
6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline has a molecular weight of 411.50 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-3-(4-fluorophenyl)sulfonylquinoline is sourced from PubChem (CID 118936702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).