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

C23H32N2O4S — CID 70175897

IUPAC(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSC)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C23H32N2O4S/c1-29-17-5-6-21-19(14-17)18(8-10-24-21)22(26)7-4-16-9-12-25(11-3-13-30-2)15-20(16)23(27)28/h5-6,8,10,14,16,20,22,26H,3-4,7,9,11-13,15H2,1-2H3,(H,27,28)/t16-,20+,22+/m1/s1
InChIKeyOTYVDABGRIOAME-BUVFEPMLSA-N
MW432.59 g/mol
LogP3.83
Rot. Bonds10

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

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid (PubChem CID 70175897) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
PubChem CID70175897
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSC)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C23H32N2O4S/c1-29-17-5-6-21-19(14-17)18(8-10-24-21)22(26)7-4-16-9-12-25(11-3-13-30-2)15-20(16)23(27)28/h5-6,8,10,14,16,20,22,26H,3-4,7,9,11-13,15H2,1-2H3,(H,27,28)/t16-,20+,22+/m1/s1
InChIKeyOTYVDABGRIOAME-BUVFEPMLSA-N
XLogP3.83
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70177768
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 70176644
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 21347350
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 70176619
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
(3R,4R)-1-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176033
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70177095
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid
CID 70175739
(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70173522
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 70176828
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 70174422

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid (CID 70175897) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSC)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-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The InChIKey is OTYVDABGRIOAME-BUVFEPMLSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-29-17-5-6-21-19(14-17)18(8-10-24-21)22(26)7-4-16-9-12-25(11-3-13-30-2)15-20(16)23(27)28/h5-6,8,10,14,16,20,22,26H,3-4,7,9,11-13,15H2,1-2H3,(H,27,28)/t16-,20+,22+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid has a molecular weight of 432.59 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70175897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).