6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid

C25H26N2O5S — CID 54069502

IUPAC6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@H]1CN(S(=O)(=O)c2cccc3cccnc23)C[C@H]1c1ccccc1O
InChIInChI=1S/C25H26N2O5S/c28-22-12-5-4-11-20(22)21-17-27(16-19(21)8-2-1-3-14-24(29)30)33(31,32)23-13-6-9-18-10-7-15-26-25(18)23/h1-2,4-7,9-13,15,19,21,28H,3,8,14,16-17H2,(H,29,30)/t19-,21+/m0/s1
InChIKeyMFJWRXPHFPPWDJ-PZJWPPBQSA-N
MW466.56 g/mol
LogP4.16
Rot. Bonds8

About 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid

6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid (PubChem CID 54069502) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid
PubChem CID54069502
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CC[C@H]1CN(S(=O)(=O)c2cccc3cccnc23)C[C@H]1c1ccccc1O
InChIInChI=1S/C25H26N2O5S/c28-22-12-5-4-11-20(22)21-17-27(16-19(21)8-2-1-3-14-24(29)30)33(31,32)23-13-6-9-18-10-7-15-26-25(18)23/h1-2,4-7,9-13,15,19,21,28H,3,8,14,16-17H2,(H,29,30)/t19-,21+/m0/s1
InChIKeyMFJWRXPHFPPWDJ-PZJWPPBQSA-N
XLogP4.16
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid with MolForge

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Related Compounds

(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
8-piperidin-1-ylsulfonylquinoline
CID 768759
(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
N-(2-quinolin-8-ylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)benzamide
CID 156602199
1-(1-quinolin-8-ylsulfonylazetidin-3-yl)pyrazole-4-carboxamide
CID 126900938
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone
CID 59666093
2-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]acetaldehyde
CID 54294285
(3R)-1-quinolin-8-ylsulfonylpyrrolidin-3-amine
CID 119962398
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 14188289
6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385583
8-(4-pyrrol-1-ylpiperidin-1-yl)sulfonylquinoline
CID 2809715

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid?
The IUPAC name of 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid (CID 54069502) is 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid?
The canonical SMILES for 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid is O=C(O)CCC=CC[C@H]1CN(S(=O)(=O)c2cccc3cccnc23)C[C@H]1c1ccccc1O.
What is the InChIKey of 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid?
The InChIKey is MFJWRXPHFPPWDJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H26N2O5S/c28-22-12-5-4-11-20(22)21-17-27(16-19(21)8-2-1-3-14-24(29)30)33(31,32)23-13-6-9-18-10-7-15-26-25(18)23/h1-2,4-7,9-13,15,19,21,28H,3,8,14,16-17H2,(H,29,30)/t19-,21+/m0/s1.
What are the key properties of 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid?
6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-4-(2-hydroxyphenyl)-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]hex-4-enoic acid is sourced from PubChem (CID 54069502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).