(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid

C29H36N2O4S — CID 70176619

IUPAC(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCSc4ccccc4C)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H36N2O4S/c1-20-6-3-4-7-28(20)36-17-5-15-31-16-13-21(25(19-31)29(33)34)8-11-27(32)23-12-14-30-26-10-9-22(35-2)18-24(23)26/h3-4,6-7,9-10,12,14,18,21,25,27,32H,5,8,11,13,15-17,19H2,1-2H3,(H,33,34)/t21-,25+,27?/m1/s1
InChIKeyFUQLODGYAJNUAQ-ROEJTFNWSA-N
MW508.68 g/mol
LogP5.57
Rot. Bonds11

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid (PubChem CID 70176619) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
PubChem CID70176619
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCSc4ccccc4C)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H36N2O4S/c1-20-6-3-4-7-28(20)36-17-5-15-31-16-13-21(25(19-31)29(33)34)8-11-27(32)23-12-14-30-26-10-9-22(35-2)18-24(23)26/h3-4,6-7,9-10,12,14,18,21,25,27,32H,5,8,11,13,15-17,19H2,1-2H3,(H,33,34)/t21-,25+,27?/m1/s1
InChIKeyFUQLODGYAJNUAQ-ROEJTFNWSA-N
XLogP5.57
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.57
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-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 21347350
(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-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-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(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
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid
CID 70175967
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177047
(3R,4R)-1-[3-(3-chlorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174493
(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)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid (CID 70176619) is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCCSc4ccccc4C)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?
The InChIKey is FUQLODGYAJNUAQ-ROEJTFNWSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-20-6-3-4-7-28(20)36-17-5-15-31-16-13-21(25(19-31)29(33)34)8-11-27(32)23-12-14-30-26-10-9-22(35-2)18-24(23)26/h3-4,6-7,9-10,12,14,18,21,25,27,32H,5,8,11,13,15-17,19H2,1-2H3,(H,33,34)/t21-,25+,27?/m1/s1.
What are the key properties of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid has a molecular weight of 508.68 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).