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

C26H32N4O4S — CID 70177095

IUPAC(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4cnccn4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H32N4O4S/c1-34-19-4-5-23-21(15-19)20(7-9-28-23)24(31)6-3-18-8-13-30(17-22(18)26(32)33)12-2-14-35-25-16-27-10-11-29-25/h4-5,7,9-11,15-16,18,22,24,31H,2-3,6,8,12-14,17H2,1H3,(H,32,33)/t18-,22+,24+/m1/s1
InChIKeyUNFPWUAMXSTYSM-OUOWLKGYSA-N
MW496.63 g/mol
LogP4.05
Rot. Bonds11

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

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid (PubChem CID 70177095) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
PubChem CID70177095
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4cnccn4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C26H32N4O4S/c1-34-19-4-5-23-21(15-19)20(7-9-28-23)24(31)6-3-18-8-13-30(17-22(18)26(32)33)12-2-14-35-25-16-27-10-11-29-25/h4-5,7,9-11,15-16,18,22,24,31H,2-3,6,8,12-14,17H2,1H3,(H,32,33)/t18-,22+,24+/m1/s1
InChIKeyUNFPWUAMXSTYSM-OUOWLKGYSA-N
XLogP4.05
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 70175084
(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-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70177768
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylpropyl)piperidine-3-carboxylic acid
CID 70174102
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70175193
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 70175540
(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-[3-(2-fluorophenyl)sulfanylpropyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176033
(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)-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-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid (CID 70177095) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4cnccn4)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-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid?
The InChIKey is UNFPWUAMXSTYSM-OUOWLKGYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-34-19-4-5-23-21(15-19)20(7-9-28-23)24(31)6-3-18-8-13-30(17-22(18)26(32)33)12-2-14-35-25-16-27-10-11-29-25/h4-5,7,9-11,15-16,18,22,24,31H,2-3,6,8,12-14,17H2,1H3,(H,32,33)/t18-,22+,24+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyrazin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70177095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).