4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid

C27H37ClN2O3S — CID 22470629

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H37ClN2O3S/c1-33-20-9-10-25-23(18-20)22(24(28)19-29-25)8-4-11-27(26(31)32)12-15-30(16-13-27)14-5-17-34-21-6-2-3-7-21/h9-10,18-19,21H,2-8,11-17H2,1H3,(H,31,32)
InChIKeyFOSZFSUEOYXMCA-UHFFFAOYSA-N
MW505.12 g/mol
LogP6.45
Rot. Bonds11

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid (PubChem CID 22470629) has the molecular formula C27H37ClN2O3S and a molecular weight of 505.12 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
PubChem CID22470629
Molecular FormulaC27H37ClN2O3S
Molecular Weight505.12 g/mol
Exact Mass504.22
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H37ClN2O3S/c1-33-20-9-10-25-23(18-20)22(24(28)19-29-25)8-4-11-27(26(31)32)12-15-30(16-13-27)14-5-17-34-21-6-2-3-7-21/h9-10,18-19,21H,2-8,11-17H2,1H3,(H,31,32)
InChIKeyFOSZFSUEOYXMCA-UHFFFAOYSA-N
XLogP6.45
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.12
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

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)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22471490
[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol
CID 22469387
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22468946
1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
CID 22469326
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
CID 22470936
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(4-pyridin-4-ylbutyl)piperidine-4-carboxamide
CID 22470767
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22468784

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid (CID 22470629) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCCSC4CCCC4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid?
The InChIKey is FOSZFSUEOYXMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2O3S/c1-33-20-9-10-25-23(18-20)22(24(28)19-29-25)8-4-11-27(26(31)32)12-15-30(16-13-27)14-5-17-34-21-6-2-3-7-21/h9-10,18-19,21H,2-8,11-17H2,1H3,(H,31,32).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid has a molecular weight of 505.12 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22470629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).