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

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

(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70175277) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID	70175277
Molecular Formula	C29H28FN3O4
Molecular Weight	501.56 g/mol
Exact Mass	501.21
IUPAC Name	(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILES	COc1ccc2nccc(C(O)CC[C@@H]3CCN(CC#Cc4cccc(F)c4C#N)C[C@@H]3C(=O)O)c2c1
InChI	InChI=1S/C29H28FN3O4/c1-37-21-8-9-27-23(16-21)22(11-13-32-27)28(34)10-7-20-12-15-33(18-25(20)29(35)36)14-3-5-19-4-2-6-26(30)24(19)17-31/h2,4,6,8-9,11,13,16,20,25,28,34H,7,10,12,14-15,18H2,1H3,(H,35,36)/t20-,25+,28?/m1/s1
InChIKey	RRLKGWAYWIAWEZ-UTHJKMBQSA-N
XLogP	4.14
TPSA	106.68 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70175277) is (3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CC#Cc4cccc(F)c4C#N)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is RRLKGWAYWIAWEZ-UTHJKMBQSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-37-21-8-9-27-23(16-21)22(11-13-32-27)28(34)10-7-20-12-15-33(18-25(20)29(35)36)14-3-5-19-4-2-6-26(30)24(19)17-31/h2,4,6,8-9,11,13,16,20,25,28,34H,7,10,12,14-15,18H2,1H3,(H,35,36)/t20-,25+,28?/m1/s1.

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

(3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70175277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).