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

C27H27FN2O4S — CID 21113332

IUPAC2-[1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4cc(F)cs4)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H27FN2O4S/c1-34-21-5-6-25-24(15-21)23(8-10-29-25)26(31)7-4-18-9-12-30(16-19(18)13-27(32)33)11-2-3-22-14-20(28)17-35-22/h5-6,8,10,14-15,17-19H,4,7,9,11-13,16H2,1H3,(H,32,33)
InChIKeyRTSPPSACRPCKBH-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.87
Rot. Bonds8

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

2-[1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (PubChem CID 21113332) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[1-[3-(4-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-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
PubChem CID21113332
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name2-[1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4cc(F)cs4)CC3CC(=O)O)c2c1
InChIInChI=1S/C27H27FN2O4S/c1-34-21-5-6-25-24(15-21)23(8-10-29-25)26(31)7-4-18-9-12-30(16-19(18)13-27(32)33)11-2-3-22-14-20(28)17-35-22/h5-6,8,10,14-15,17-19H,4,7,9,11-13,16H2,1H3,(H,32,33)
InChIKeyRTSPPSACRPCKBH-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-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-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (CID 21113332) is 2-[1-[3-(4-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-(4-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-(4-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#Cc4cc(F)cs4)CC3CC(=O)O)c2c1.
What is the InChIKey of 2-[1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The InChIKey is RTSPPSACRPCKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-34-21-5-6-25-24(15-21)23(8-10-29-25)26(31)7-4-18-9-12-30(16-19(18)13-27(32)33)11-2-3-22-14-20(28)17-35-22/h5-6,8,10,14-15,17-19H,4,7,9,11-13,16H2,1H3,(H,32,33).
What are the key properties of 2-[1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
2-[1-[3-(4-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-(4-fluorothiophen-2-yl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21113332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).