(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid

About (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid

(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 87793688) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid
PubChem CID	87793688
Molecular Formula	C26H28FN3O4S
Molecular Weight	497.59 g/mol
Exact Mass	497.18
IUPAC Name	(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid
SMILES	COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CC(S)c4ccccn4)C[C@H]3C(=O)O)c2c1
InChI	InChI=1S/C26H28FN3O4S/c1-34-17-6-7-21-18(12-17)25(20(27)13-29-21)23(31)8-5-16-9-11-30(14-19(16)26(32)33)15-24(35)22-4-2-3-10-28-22/h2-4,6-7,10,12-13,16,19,24,35H,5,8-9,11,14-15H2,1H3,(H,32,33)/t16-,19+,24?/m0/s1
InChIKey	XERTWFGQVIGQFQ-ZQJRHWRRSA-N
XLogP	4.43
TPSA	92.62 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid (CID 87793688) is (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CC(S)c4ccccn4)C[C@H]3C(=O)O)c2c1.

What is the InChIKey of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid?

The InChIKey is XERTWFGQVIGQFQ-ZQJRHWRRSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-34-17-6-7-21-18(12-17)25(20(27)13-29-21)23(31)8-5-16-9-11-30(14-19(16)26(32)33)15-24(35)22-4-2-3-10-28-22/h2-4,6-7,10,12-13,16,19,24,35H,5,8-9,11,14-15H2,1H3,(H,32,33)/t16-,19+,24?/m0/s1.

What are the key properties of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid?

(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 87793688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).