(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid

About (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid (PubChem CID 21346873) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid
PubChem CID	21346873
Molecular Formula	C26H33FN4O3S
Molecular Weight	500.64 g/mol
Exact Mass	500.23
IUPAC Name	(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cncn4C)C[C@@H]3C(=O)O)c2c1
InChI	InChI=1S/C26H33FN4O3S/c1-30-17-28-15-25(30)35-13-3-11-31-12-9-18(22(16-31)26(32)33)4-6-23(27)20-8-10-29-24-7-5-19(34-2)14-21(20)24/h5,7-8,10,14-15,17-18,22-23H,3-4,6,9,11-13,16H2,1-2H3,(H,32,33)/t18-,22+,23-/m1/s1
InChIKey	LNVTXVXKGANSRP-YFXJRYMSSA-N
XLogP	4.97
TPSA	80.48 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid (CID 21346873) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4cncn4C)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is LNVTXVXKGANSRP-YFXJRYMSSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-30-17-28-15-25(30)35-13-3-11-31-12-9-18(22(16-31)26(32)33)4-6-23(27)20-8-10-29-24-7-5-19(34-2)14-21(20)24/h5,7-8,10,14-15,17-18,22-23H,3-4,6,9,11-13,16H2,1-2H3,(H,32,33)/t18-,22+,23-/m1/s1.

What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid has a molecular weight of 500.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylimidazol-4-yl)sulfanylpropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).