(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

C25H29FN2O4S — CID 21346687

IUPAC(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccoc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H29FN2O4S/c1-31-18-3-5-24-21(14-18)20(6-9-27-24)23(26)4-2-17-7-10-28(15-22(17)25(29)30)11-13-33-19-8-12-32-16-19/h3,5-6,8-9,12,14,16-17,22-23H,2,4,7,10-11,13,15H2,1H3,(H,29,30)/t17-,22+,23-/m1/s1
InChIKeyICBBFPACHFFNJP-MQNAVGNWSA-N
MW472.58 g/mol
LogP5.44
Rot. Bonds10

About (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (PubChem CID 21346687) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
PubChem CID21346687
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccoc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H29FN2O4S/c1-31-18-3-5-24-21(14-18)20(6-9-27-24)23(26)4-2-17-7-10-28(15-22(17)25(29)30)11-13-33-19-8-12-32-16-19/h3,5-6,8-9,12,14,16-17,22-23H,2,4,7,10-11,13,15H2,1H3,(H,29,30)/t17-,22+,23-/m1/s1
InChIKeyICBBFPACHFFNJP-MQNAVGNWSA-N
XLogP5.44
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Nxl 101
CID 11591505
Ethyl 4-(2-Cyanoethylsulfanyl)-6-Methoxy-Quinoline-3-Carboxylate
CID 57385803
Ethyl 6-methoxy-4-(thiophen-2-ylmethylamino)quinoline-3-carboxylate
CID 3615519
2-(4-(3-(Quinolin-6-yloxy)propoxy)phenylthio)hexanoic acid
CID 45270291
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-selenophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 53239080
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-selenophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 53239521
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylcyclobutyl)piperidine-3-carboxylic acid
CID 137639463
(3R,4R)-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(5-fluorothiophen-2-yl)cyclobutyl]piperidine-3-carboxylic acid
CID 137662231
(4-Ethylsulfanyl-6-phenylmethoxyquinolin-3-yl)-pyrrolidin-1-ylmethanone
CID 145952227
N,N-diethyl-4-ethylsulfanyl-6-phenylmethoxyquinoline-3-carboxamide
CID 145954846
Ethyl 4-ethylsulfanyl-6-phenylmethoxyquinoline-3-carboxylate
CID 145957779
Ethyl 4-(2-cyanoethylsulfanyl)-6-phenylmethoxyquinoline-3-carboxylate
CID 145959066

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (CID 21346687) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccoc4)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-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is ICBBFPACHFFNJP-MQNAVGNWSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-31-18-3-5-24-21(14-18)20(6-9-27-24)23(26)4-2-17-7-10-28(15-22(17)25(29)30)11-13-33-19-8-12-32-16-19/h3,5-6,8-9,12,14,16-17,22-23H,2,4,7,10-11,13,15H2,1H3,(H,29,30)/t17-,22+,23-/m1/s1.
What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 472.58 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-[2-(furan-3-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).