(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

C26H34N4O3S2 — CID 152768482

About (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (PubChem CID 152768482) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
• PubChem CID: 152768482
• Molecular Formula: C26H34N4O3S2
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.21
• IUPAC Name: (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(CC[C@@H]3CCN(CCSc4nccs4)C[C@@H]3C(=O)O)N(C)C)c2c1
• InChI: InChI=1S/C26H34N4O3S2/c1-29(2)24(20-8-10-27-23-6-5-19(33-3)16-21(20)23)7-4-18-9-12-30(17-22(18)25(31)32)13-15-35-26-28-11-14-34-26/h5-6,8,10-11,14,16,18,22,24H,4,7,9,12-13,15,17H2,1-3H3,(H,31,32)/t18-,22+,24?/m1/s1
• InChIKey: XCSNNSSTDIIZNG-NCNUNHDVSA-N
• XLogP: 4.90
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (CID 152768482) is (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(CC[C@@H]3CCN(CCSc4nccs4)C[C@@H]3C(=O)O)N(C)C)c2c1.

What is the InChIKey of (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

The InChIKey is XCSNNSSTDIIZNG-NCNUNHDVSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-29(2)24(20-8-10-27-23-6-5-19(33-3)16-21(20)23)7-4-18-9-12-30(17-22(18)25(31)32)13-15-35-26-28-11-14-34-26/h5-6,8,10-11,14,16,18,22,24H,4,7,9,12-13,15,17H2,1-3H3,(H,31,32)/t18-,22+,24?/m1/s1.

What are the key properties of (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 514.72 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 152768482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).