[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

C26H29FN2O2S — CID 22470321

IUPAC[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c(CCCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
InChIInChI=1S/C26H29FN2O2S/c1-31-20-8-9-25-23(17-20)22(24(27)18-28-25)7-2-10-26(19-30)11-14-29(15-12-26)13-3-5-21-6-4-16-32-21/h4,6,8-9,16-18,30H,2,7,10-15,19H2,1H3
InChIKeyFBKYCYUBYMDQPO-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.89
Rot. Bonds7

About [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (PubChem CID 22470321) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
PubChem CID22470321
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC Name[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c(CCCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
InChIInChI=1S/C26H29FN2O2S/c1-31-20-8-9-25-23(17-20)22(24(27)18-28-25)7-2-10-26(19-30)11-14-29(15-12-26)13-3-5-21-6-4-16-32-21/h4,6,8-9,16-18,30H,2,7,10-15,19H2,1H3
InChIKeyFBKYCYUBYMDQPO-UHFFFAOYSA-N
XLogP4.89
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
CID 20797906
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
CID 22469644
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22470096
1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
CID 22471012
(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
CID 20797671
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22468413
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
CID 20796773
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 22468392
[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
CID 22468522
(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
CID 20797314
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22469252
2-[4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 22470582

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (CID 22470321) is [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is COc1ccc2ncc(F)c(CCCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1.
What is the InChIKey of [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
The InChIKey is FBKYCYUBYMDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-31-20-8-9-25-23(17-20)22(24(27)18-28-25)7-2-10-26(19-30)11-14-29(15-12-26)13-3-5-21-6-4-16-32-21/h4,6,8-9,16-18,30H,2,7,10-15,19H2,1H3.
What are the key properties of [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol has a molecular weight of 452.60 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22470321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).