(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid

C27H27F2N3O3 — CID 145147726

IUPAC(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(CC#Cc4ccc(F)cc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H27F2N3O3/c1-35-21-10-11-25-23(16-21)22(24(29)17-30-25)5-3-13-32-15-14-31(18-26(32)27(33)34)12-2-4-19-6-8-20(28)9-7-19/h6-11,16-17,26H,3,5,12-15,18H2,1H3,(H,33,34)/t26-/m1/s1
InChIKeyWDTKBBUNGZCKTJ-AREMUKBSSA-N
MW479.53 g/mol
LogP3.58
Rot. Bonds7

About (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid

(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid (PubChem CID 145147726) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid
PubChem CID145147726
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(CC#Cc4ccc(F)cc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H27F2N3O3/c1-35-21-10-11-25-23(16-21)22(24(29)17-30-25)5-3-13-32-15-14-31(18-26(32)27(33)34)12-2-4-19-6-8-20(28)9-7-19/h6-11,16-17,26H,3,5,12-15,18H2,1H3,(H,33,34)/t26-/m1/s1
InChIKeyWDTKBBUNGZCKTJ-AREMUKBSSA-N
XLogP3.58
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22469252
(3R,4R)-1-[3-(4-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174223
5-(3-fluoro-6-methoxyquinolin-4-yl)-2-methylpentanoic acid
CID 150936100
[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
CID 22470321
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
CID 22470665
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70174380
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
CID 22643876
[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
CID 22468522
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
CID 22471292
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22643929
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 22470328
2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
CID 174452055

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid (CID 145147726) is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid is COc1ccc2ncc(F)c(CCCN3CCN(CC#Cc4ccc(F)cc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid?
The InChIKey is WDTKBBUNGZCKTJ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-35-21-10-11-25-23(16-21)22(24(29)17-30-25)5-3-13-32-15-14-31(18-26(32)27(33)34)12-2-4-19-6-8-20(28)9-7-19/h6-11,16-17,26H,3,5,12-15,18H2,1H3,(H,33,34)/t26-/m1/s1.
What are the key properties of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid?
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 145147726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).