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

C28H34N2O3S — CID 70177457

IUPAC(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccc(C)c4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H34N2O3S/c1-20-5-3-8-24(17-20)34-16-15-30-14-12-22(26(19-30)28(31)32)7-4-6-21-11-13-29-27-10-9-23(33-2)18-25(21)27/h3,5,8-11,13,17-18,22,26H,4,6-7,12,14-16,19H2,1-2H3,(H,31,32)/t22-,26+/m1/s1
InChIKeyHSXSDHHCOFKFGL-GJZUVCINSA-N
MW478.66 g/mol
LogP5.69
Rot. Bonds10

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

(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid (PubChem CID 70177457) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
PubChem CID70177457
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccc(C)c4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H34N2O3S/c1-20-5-3-8-24(17-20)34-16-15-30-14-12-22(26(19-30)28(31)32)7-4-6-21-11-13-29-27-10-9-23(33-2)18-25(21)27/h3,5,8-11,13,17-18,22,26H,4,6-7,12,14-16,19H2,1-2H3,(H,31,32)/t22-,26+/m1/s1
InChIKeyHSXSDHHCOFKFGL-GJZUVCINSA-N
XLogP5.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)sulfanylpropyl]piperidin-3-yl]acetic acid
CID 70174974
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 70173925
2-[(3R,4R)-1-[2-(3-chlorophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176154
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
2-[(3R,4R)-1-[2-(3-cyanophenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176260
3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175773
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 22454138
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
CID 70175142
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
CID 70174784

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid (CID 70177457) is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4cccc(C)c4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid?
The InChIKey is HSXSDHHCOFKFGL-GJZUVCINSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-20-5-3-8-24(17-20)34-16-15-30-14-12-22(26(19-30)28(31)32)7-4-6-21-11-13-29-27-10-9-23(33-2)18-25(21)27/h3,5,8-11,13,17-18,22,26H,4,6-7,12,14-16,19H2,1-2H3,(H,31,32)/t22-,26+/m1/s1.
What are the key properties of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid has a molecular weight of 478.66 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70177457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).