2-[1-[3-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

C27H27FN2O4S — CID 21113334

IUPAC2-[1-[3-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4ccc(F)s4)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H27FN2O4S/c1-34-20-5-7-24-23(16-20)22(10-12-29-24)25(31)8-4-18-11-14-30(17-19(18)15-27(32)33)13-2-3-21-6-9-26(28)35-21/h5-7,9-10,12,16,18-19H,4,8,11,13-15,17H2,1H3,(H,32,33)
InChIKeyBRLHKNVEQNVJDF-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.87
Rot. Bonds8

About 2-[1-[3-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

2-[1-[3-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (PubChem CID 21113334) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[1-[3-(5-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-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
PubChem CID21113334
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name2-[1-[3-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4ccc(F)s4)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H27FN2O4S/c1-34-20-5-7-24-23(16-20)22(10-12-29-24)25(31)8-4-18-11-14-30(17-19(18)15-27(32)33)13-2-3-21-6-9-26(28)35-21/h5-7,9-10,12,16,18-19H,4,8,11,13-15,17H2,1H3,(H,32,33)
InChIKeyBRLHKNVEQNVJDF-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

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 21346941
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 11466357
2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
CID 21113298
3-[1-[3-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174032
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347051
3-[(3S,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 70175210
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 22597966
2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174876
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347707
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 70175344
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 69353109
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70174979

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(5-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-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (CID 21113334) is 2-[1-[3-(5-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-(5-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-(5-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#Cc4ccc(F)s4)CC3CC(=O)O)c2c1.
What is the InChIKey of 2-[1-[3-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The InChIKey is BRLHKNVEQNVJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-34-20-5-7-24-23(16-20)22(10-12-29-24)25(31)8-4-18-11-14-30(17-19(18)15-27(32)33)13-2-3-21-6-9-26(28)35-21/h5-7,9-10,12,16,18-19H,4,8,11,13-15,17H2,1H3,(H,32,33).
What are the key properties of 2-[1-[3-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
2-[1-[3-(5-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-(5-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21113334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).