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

C27H35FN2O4S — CID 69345650

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

(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid (PubChem CID 69345650) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
• PubChem CID: 69345650
• Molecular Formula: C27H35FN2O4S
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.23
• IUPAC Name: (3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CCSC4CCCCC4)C[C@H]3C(=O)O)c2c1
• InChI: InChI=1S/C27H35FN2O4S/c1-34-19-8-9-24-21(15-19)26(23(28)16-29-24)25(31)10-7-18-11-12-30(17-22(18)27(32)33)13-14-35-20-5-3-2-4-6-20/h8-9,15-16,18,20,22H,2-7,10-14,17H2,1H3,(H,32,33)/t18-,22+/m0/s1
• InChIKey: YXQBIYAXXPMBME-PGRDOPGGSA-N
• XLogP: 5.43
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid (CID 69345650) is (3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid is COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CCSC4CCCCC4)C[C@H]3C(=O)O)c2c1.

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

The InChIKey is YXQBIYAXXPMBME-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-34-19-8-9-24-21(15-19)26(23(28)16-29-24)25(31)10-7-18-11-12-30(17-22(18)27(32)33)13-14-35-20-5-3-2-4-6-20/h8-9,15-16,18,20,22H,2-7,10-14,17H2,1H3,(H,32,33)/t18-,22+/m0/s1.

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

(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid has a molecular weight of 502.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69345650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).