(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid

C25H29FN2O4S2 — CID 11591505

IUPAC(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H29FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19,22,29H,4,7-10,12,15H2,1H3,(H,30,31)/t16-,19+,22+/m1/s1
InChIKeyUSGHRRVFKSLEJT-WVBUVRCRSA-N
MW504.65 g/mol
LogP5.07
Rot. Bonds10

About (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 11591505) has the molecular formula C25H29FN2O4S2 and a molecular weight of 504.65 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID11591505
Molecular FormulaC25H29FN2O4S2
Molecular Weight504.65 g/mol
Exact Mass504.16
IUPAC Name(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H29FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19,22,29H,4,7-10,12,15H2,1H3,(H,30,31)/t16-,19+,22+/m1/s1
InChIKeyUSGHRRVFKSLEJT-WVBUVRCRSA-N
XLogP5.07
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 11591505) is (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is USGHRRVFKSLEJT-WVBUVRCRSA-N. The full InChI is InChI=1S/C25H29FN2O4S2/c1-32-17-5-6-21-18(13-17)24(20(26)14-27-21)22(29)7-4-16-8-9-28(15-19(16)25(30)31)10-12-34-23-3-2-11-33-23/h2-3,5-6,11,13-14,16,19,22,29H,4,7-10,12,15H2,1H3,(H,30,31)/t16-,19+,22+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 504.65 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 11591505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).