4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid

C26H35ClN2O4 — CID 20797427

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCC4CCCC4)CC3)c2c1
InChIInChI=1S/C26H35ClN2O4/c1-33-19-6-7-22-20(16-19)24(21(27)17-28-22)23(30)8-10-26(25(31)32)11-14-29(15-12-26)13-9-18-4-2-3-5-18/h6-7,16-18,23,30H,2-5,8-15H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyXTMIXYBMRDXHTF-HSZRJFAPSA-N
MW475.03 g/mol
LogP5.46
Rot. Bonds9

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid (PubChem CID 20797427) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
PubChem CID20797427
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCC4CCCC4)CC3)c2c1
InChIInChI=1S/C26H35ClN2O4/c1-33-19-6-7-22-20(16-19)24(21(27)17-28-22)23(30)8-10-26(25(31)32)11-14-29(15-12-26)13-9-18-4-2-3-5-18/h6-7,16-18,23,30H,2-5,8-15H2,1H3,(H,31,32)/t23-/m1/s1
InChIKeyXTMIXYBMRDXHTF-HSZRJFAPSA-N
XLogP5.46
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
CID 20797426
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22470441
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid
CID 20797630
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid
CID 23139364
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-chlorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20797388
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797606
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797610
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470191
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22468836

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid (CID 20797427) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCC4CCCC4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid?
The InChIKey is XTMIXYBMRDXHTF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-33-19-6-7-22-20(16-19)24(21(27)17-28-22)23(30)8-10-26(25(31)32)11-14-29(15-12-26)13-9-18-4-2-3-5-18/h6-7,16-18,23,30H,2-5,8-15H2,1H3,(H,31,32)/t23-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid has a molecular weight of 475.03 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 20797427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).