2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid

C23H22FN3O4S — CID 118936740

IUPAC2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5ccc(F)cc5)cnc34)CC2C1
InChIInChI=1S/C23H22FN3O4S/c24-18-4-6-19(7-5-18)32(30,31)20-10-15-2-1-3-21(22(15)25-11-20)27-12-16-8-9-26(23(28)29)13-17(16)14-27/h1-7,10-11,16-17H,8-9,12-14H2,(H,28,29)
InChIKeyFSLWMFVQVHSZTQ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.64
Rot. Bonds3

About 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid

2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid (PubChem CID 118936740) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
PubChem CID118936740
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5ccc(F)cc5)cnc34)CC2C1
InChIInChI=1S/C23H22FN3O4S/c24-18-4-6-19(7-5-18)32(30,31)20-10-15-2-1-3-21(22(15)25-11-20)27-12-16-8-9-26(23(28)29)13-17(16)14-27/h1-7,10-11,16-17H,8-9,12-14H2,(H,28,29)
InChIKeyFSLWMFVQVHSZTQ-UHFFFAOYSA-N
XLogP3.64
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)sulfonylquinoline;hydrochloride
CID 173104948
3-(4-fluorophenyl)sulfonyl-8-(3-methylpiperazin-1-yl)quinoline
CID 10309460
8-[(1R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline
CID 118936589
(3R)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404380
(3S)-1-[3-(benzenesulfonyl)quinolin-8-yl]piperidin-3-ol
CID 130404376
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
CID 11256720
8-[(1S,5S)-3-aza-6-azoniabicyclo[3.2.0]heptan-3-yl]-3-(3-fluorophenyl)sulfonylquinoline;hydrochloride
CID 86647687
1-[3-[3-(difluoromethoxy)phenyl]sulfonylquinolin-8-yl]piperidine-4-carboxylic acid
CID 130404336
3-(4-chlorophenyl)sulfonyl-8-[(3S)-3-methylpiperazin-1-yl]quinoline
CID 69300630
2-[3-(benzenesulfonyl)quinolin-8-yl]-1,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
CID 68728197
tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68728985
1-[3-(3-methoxyphenyl)sulfonylquinolin-8-yl]azetidin-3-ol
CID 130404400

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid (CID 118936740) is 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid is O=C(O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5ccc(F)cc5)cnc34)CC2C1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The InChIKey is FSLWMFVQVHSZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c24-18-4-6-19(7-5-18)32(30,31)20-10-15-2-1-3-21(22(15)25-11-20)27-12-16-8-9-26(23(28)29)13-17(16)14-27/h1-7,10-11,16-17H,8-9,12-14H2,(H,28,29).
What are the key properties of 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 118936740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).