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

C25H30N2O4S2 — CID 10390717

IUPAC(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H30N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)/t17-,21+,23+/m1/s1
InChIKeyDSLCRNMTGWECHB-FHZYATBESA-N
MW486.66 g/mol
LogP4.93
Rot. Bonds10

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

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 10390717) has the molecular formula C25H30N2O4S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID10390717
Molecular FormulaC25H30N2O4S2
Molecular Weight486.66 g/mol
Exact Mass486.16
IUPAC Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H30N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)/t17-,21+,23+/m1/s1
InChIKeyDSLCRNMTGWECHB-FHZYATBESA-N
XLogP4.93
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.93
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-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 10390717) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2nccc([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-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is DSLCRNMTGWECHB-FHZYATBESA-N. The full InChI is InChI=1S/C25H30N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)/t17-,21+,23+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 486.66 g/mol, XLogP of 4.93, 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-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 10390717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).