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

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

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 21346809) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
PubChem CID	21346809
Molecular Formula	C29H31FN2O3
Molecular Weight	474.58 g/mol
Exact Mass	474.23
IUPAC Name	(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4C)C[C@@H]3C(=O)O)c2c1
InChI	InChI=1S/C29H31FN2O3/c1-20-6-3-4-7-21(20)8-5-16-32-17-14-22(26(19-32)29(33)34)9-11-27(30)24-13-15-31-28-12-10-23(35-2)18-25(24)28/h3-4,6-7,10,12-13,15,18,22,26-27H,9,11,14,16-17,19H2,1-2H3,(H,33,34)/t22-,26+,27-/m1/s1
InChIKey	BBZVPKFGUHPJKR-VYCLJVNGSA-N
XLogP	5.42
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', '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-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 21346809) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4C)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-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The InChIKey is BBZVPKFGUHPJKR-VYCLJVNGSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-20-6-3-4-7-21(20)8-5-16-32-17-14-22(26(19-32)29(33)34)9-11-27(30)24-13-15-31-28-12-10-23(35-2)18-25(24)28/h3-4,6-7,10,12-13,15,18,22,26-27H,9,11,14,16-17,19H2,1-2H3,(H,33,34)/t22-,26+,27-/m1/s1.

What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).