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

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

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 21346804) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)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-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
PubChem CID	21346804
Molecular Formula	C29H31FN2O4
Molecular Weight	490.58 g/mol
Exact Mass	490.23
IUPAC Name	(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4OC)C[C@@H]3C(=O)O)c2c1
InChI	InChI=1S/C29H31FN2O4/c1-35-22-10-12-27-24(18-22)23(13-15-31-27)26(30)11-9-20-14-17-32(19-25(20)29(33)34)16-5-7-21-6-3-4-8-28(21)36-2/h3-4,6,8,10,12-13,15,18,20,25-26H,9,11,14,16-17,19H2,1-2H3,(H,33,34)/t20-,25+,26-/m1/s1
InChIKey	SVGAMTZRAOKUOO-RFLWCCGPSA-N
XLogP	5.12
TPSA	71.89 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)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-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 21346804) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4OC)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-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The InChIKey is SVGAMTZRAOKUOO-RFLWCCGPSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-35-22-10-12-27-24(18-22)23(13-15-31-27)26(30)11-9-20-14-17-32(19-25(20)29(33)34)16-5-7-21-6-3-4-8-28(21)36-2/h3-4,6,8,10,12-13,15,18,20,25-26H,9,11,14,16-17,19H2,1-2H3,(H,33,34)/t20-,25+,26-/m1/s1.

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

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 490.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).