2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

C27H27FN2O4S — CID 21113330

IUPAC2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4sccc4F)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H27FN2O4S/c1-34-20-5-6-24-22(16-20)21(8-11-29-24)25(31)7-4-18-9-13-30(17-19(18)15-27(32)33)12-2-3-26-23(28)10-14-35-26/h5-6,8,10-11,14,16,18-19H,4,7,9,12-13,15,17H2,1H3,(H,32,33)
InChIKeyRAPBNEZFFSWDAW-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.87
Rot. Bonds8

About 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (PubChem CID 21113330) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
PubChem CID21113330
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4sccc4F)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H27FN2O4S/c1-34-20-5-6-24-22(16-20)21(8-11-29-24)25(31)7-4-18-9-13-30(17-19(18)15-27(32)33)12-2-3-26-23(28)10-14-35-26/h5-6,8,10-11,14,16,18-19H,4,7,9,12-13,15,17H2,1H3,(H,32,33)
InChIKeyRAPBNEZFFSWDAW-UHFFFAOYSA-N
XLogP4.87
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nxl 101
CID 11591505
Rpr260243
CID 11466357
(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147656
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147712
(2R)-1-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147778
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147783
(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
(3R,4R)-4-((S)-3-Hydroxy-3-(6-methoxyquinolin-4-yl)propyl)-1-(2-(thiophen-2-ylthio)ethyl)piperidine-3-carboxylic acid
CID 10390717
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21347732

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (CID 21113330) is 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4sccc4F)CC3CC(=O)O)c2c1.
What is the InChIKey of 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The InChIKey is RAPBNEZFFSWDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-34-20-5-6-24-22(16-20)21(8-11-29-24)25(31)7-4-18-9-13-30(17-19(18)15-27(32)33)12-2-3-26-23(28)10-14-35-26/h5-6,8,10-11,14,16,18-19H,4,7,9,12-13,15,17H2,1H3,(H,32,33).
What are the key properties of 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid has a molecular weight of 494.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21113330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).