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

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

(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid (PubChem CID 21347350) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
PubChem CID	21347350
Molecular Formula	C29H36N2O4S
Molecular Weight	508.68 g/mol
Exact Mass	508.24
IUPAC Name	(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
SMILES	COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCSc4ccccc4C)C[C@@H]3C(=O)O)c2c1
InChI	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
InChIKey	FUQLODGYAJNUAQ-NKPLSRDGSA-N
XLogP	5.57
TPSA	82.89 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid (CID 21347350) is (3R,4R)-4-[(3R)-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-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCSc4ccccc4C)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?

The InChIKey is FUQLODGYAJNUAQ-NKPLSRDGSA-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-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3R)-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-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)sulfanylpropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21347350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).