1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid

C27H38N2O5S — CID 22471653

IUPAC1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(C(O)CCC3(C(=O)O)CCN(CCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H38N2O5S/c1-34-20-6-7-23-22(16-20)25(19(18-30)17-28-23)24(31)8-9-27(26(32)33)10-12-29(13-11-27)14-15-35-21-4-2-3-5-21/h6-7,16-17,21,24,30-31H,2-5,8-15,18H2,1H3,(H,32,33)
InChIKeyBCEROGGWAZMMDS-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.39
Rot. Bonds11

About 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid

1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid (PubChem CID 22471653) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
PubChem CID22471653
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(C(O)CCC3(C(=O)O)CCN(CCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H38N2O5S/c1-34-20-6-7-23-22(16-20)25(19(18-30)17-28-23)24(31)8-9-27(26(32)33)10-12-29(13-11-27)14-15-35-21-4-2-3-5-21/h6-7,16-17,21,24,30-31H,2-5,8-15,18H2,1H3,(H,32,33)
InChIKeyBCEROGGWAZMMDS-UHFFFAOYSA-N
XLogP4.39
TPSA103.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
CID 22469326
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20798036
(1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
CID 20798229
4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 20798016
1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-N-hydroxypiperidine-4-carboxamide
CID 20797781
4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22469396
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796221
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 20797096
4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22471433
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468914

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid (CID 22471653) is 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c(C(O)CCC3(C(=O)O)CCN(CCSC4CCCC4)CC3)c2c1.
What is the InChIKey of 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
The InChIKey is BCEROGGWAZMMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-34-20-6-7-23-22(16-20)25(19(18-30)17-28-23)24(31)8-9-27(26(32)33)10-12-29(13-11-27)14-15-35-21-4-2-3-5-21/h6-7,16-17,21,24,30-31H,2-5,8-15,18H2,1H3,(H,32,33).
What are the key properties of 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?
1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid has a molecular weight of 502.68 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).