4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid

C27H30N2O4S — CID 22469644

IUPAC4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1
InChIInChI=1S/C27H30N2O4S/c1-33-21-8-9-25-24(17-21)23(20(19-30)18-28-25)7-2-10-27(26(31)32)11-14-29(15-12-27)13-3-5-22-6-4-16-34-22/h4,6,8-9,16-18,30H,2,7,10-15,19H2,1H3,(H,31,32)
InChIKeyOQBNOYUHOQKKRM-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.34
Rot. Bonds8

About 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid

4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid (PubChem CID 22469644) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
PubChem CID22469644
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1
InChIInChI=1S/C27H30N2O4S/c1-33-21-8-9-25-24(17-21)23(20(19-30)18-28-25)7-2-10-27(26(31)32)11-14-29(15-12-27)13-3-5-22-6-4-16-34-22/h4,6,8-9,16-18,30H,2,7,10-15,19H2,1H3,(H,31,32)
InChIKeyOQBNOYUHOQKKRM-UHFFFAOYSA-N
XLogP4.34
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
CID 22471292
[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-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
CID 22469013
1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22471019
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22469843
2-[3-fluoro-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 139990855
(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
2-[4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 20798178
4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxy-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxamide
CID 20798001
(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
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-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]propan-1-ol
CID 20797906

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid (CID 22469644) is 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1.
What is the InChIKey of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?
The InChIKey is OQBNOYUHOQKKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-33-21-8-9-25-24(17-21)23(20(19-30)18-28-25)7-2-10-27(26(31)32)11-14-29(15-12-27)13-3-5-22-6-4-16-34-22/h4,6,8-9,16-18,30H,2,7,10-15,19H2,1H3,(H,31,32).
What are the key properties of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid has a molecular weight of 478.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22469644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).