(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid

C29H36FN3O3 — CID 70173460

IUPAC(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCCc4ccncc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H36FN3O3/c1-36-23-7-9-28-25(19-23)24(12-16-32-28)27(30)8-6-22-13-18-33(20-26(22)29(34)35)17-4-2-3-5-21-10-14-31-15-11-21/h7,9-12,14-16,19,22,26-27H,2-6,8,13,17-18,20H2,1H3,(H,34,35)/t22-,26+,27+/m1/s1
InChIKeyIDQJTAMOQIJSMN-ICTDUYRTSA-N
MW493.62 g/mol
LogP5.86
Rot. Bonds12

About (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid (PubChem CID 70173460) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
PubChem CID70173460
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCCc4ccncc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C29H36FN3O3/c1-36-23-7-9-28-25(19-23)24(12-16-32-28)27(30)8-6-22-13-18-33(20-26(22)29(34)35)17-4-2-3-5-21-10-14-31-15-11-21/h7,9-12,14-16,19,22,26-27H,2-6,8,13,17-18,20H2,1H3,(H,34,35)/t22-,26+,27+/m1/s1
InChIKeyIDQJTAMOQIJSMN-ICTDUYRTSA-N
XLogP5.86
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 21347023
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 70174053
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 70176701
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 21347142
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 70176026
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177582
4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid
CID 22454206
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-4-ylbutyl)piperidine-3-carboxylic acid
CID 70175461
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid
CID 70173466
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid
CID 70176753
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
CID 70176119
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-3-ylbutyl)piperidine-3-carboxylic acid
CID 70176221

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid (CID 70173460) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCCc4ccncc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid?
The InChIKey is IDQJTAMOQIJSMN-ICTDUYRTSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-36-23-7-9-28-25(19-23)24(12-16-32-28)27(30)8-6-22-13-18-33(20-26(22)29(34)35)17-4-2-3-5-21-10-14-31-15-11-21/h7,9-12,14-16,19,22,26-27H,2-6,8,13,17-18,20H2,1H3,(H,34,35)/t22-,26+,27+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid has a molecular weight of 493.62 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70173460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).