(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid

C25H33FN2O4S — CID 69346423

IUPAC(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
SMILESCCCCSCCN1CC[C@H](CCC(=O)c2c(F)cnc3ccc(OC)cc23)[C@H](C(=O)O)C1
InChIInChI=1S/C25H33FN2O4S/c1-3-4-12-33-13-11-28-10-9-17(20(16-28)25(30)31)5-8-23(29)24-19-14-18(32-2)6-7-22(19)27-15-21(24)26/h6-7,14-15,17,20H,3-5,8-13,16H2,1-2H3,(H,30,31)/t17-,20+/m0/s1
InChIKeyBSQROWQYPPDHLJ-FXAWDEMLSA-N
MW476.61 g/mol
LogP4.90
Rot. Bonds12

About (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid

(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid (PubChem CID 69346423) has the molecular formula C25H33FN2O4S and a molecular weight of 476.61 g/mol. Its IUPAC name is (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
PubChem CID69346423
Molecular FormulaC25H33FN2O4S
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC Name(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
SMILESCCCCSCCN1CC[C@H](CCC(=O)c2c(F)cnc3ccc(OC)cc23)[C@H](C(=O)O)C1
InChIInChI=1S/C25H33FN2O4S/c1-3-4-12-33-13-11-28-10-9-17(20(16-28)25(30)31)5-8-23(29)24-19-14-18(32-2)6-7-22(19)27-15-21(24)26/h6-7,14-15,17,20H,3-5,8-13,16H2,1-2H3,(H,30,31)/t17-,20+/m0/s1
InChIKeyBSQROWQYPPDHLJ-FXAWDEMLSA-N
XLogP4.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 69351787
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21113275
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 69346381
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
CID 22643876
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597903
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid
CID 87793688
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 69345640
(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176596
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 70176828
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid (CID 69346423) is (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid is CCCCSCCN1CC[C@H](CCC(=O)c2c(F)cnc3ccc(OC)cc23)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?
The InChIKey is BSQROWQYPPDHLJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H33FN2O4S/c1-3-4-12-33-13-11-28-10-9-17(20(16-28)25(30)31)5-8-23(29)24-19-14-18(32-2)6-7-22(19)27-15-21(24)26/h6-7,14-15,17,20H,3-5,8-13,16H2,1-2H3,(H,30,31)/t17-,20+/m0/s1.
What are the key properties of (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?
(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid has a molecular weight of 476.61 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69346423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).