2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid

C26H35ClN2O3 — CID 22470936

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CC4CCCC4)CC3)c2c1
InChIInChI=1S/C26H35ClN2O3/c1-32-20-8-9-24-22(15-20)21(23(27)17-28-24)7-4-10-26(16-25(30)31)11-13-29(14-12-26)18-19-5-2-3-6-19/h8-9,15,17,19H,2-7,10-14,16,18H2,1H3,(H,30,31)
InChIKeyMQBMWBKIZWFVSM-UHFFFAOYSA-N
MW459.03 g/mol
LogP5.97
Rot. Bonds9

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid (PubChem CID 22470936) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
PubChem CID22470936
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CC4CCCC4)CC3)c2c1
InChIInChI=1S/C26H35ClN2O3/c1-32-20-8-9-24-22(15-20)21(23(27)17-28-24)7-4-10-26(16-25(30)31)11-13-29(14-12-26)18-19-5-2-3-6-19/h8-9,15,17,19H,2-7,10-14,16,18H2,1H3,(H,30,31)
InChIKeyMQBMWBKIZWFVSM-UHFFFAOYSA-N
XLogP5.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22469583
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22468946
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470004
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 22470328
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22468939
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 22469262
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
CID 20797426
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22470629
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol
CID 22468478
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-4-yl]methanol
CID 22470390
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate
CID 22468938
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(cyclopentylmethyl)piperidin-4-yl]methanol
CID 22469941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid (CID 22470936) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CC4CCCC4)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid?
The InChIKey is MQBMWBKIZWFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-32-20-8-9-24-22(15-20)21(23(27)17-28-24)7-4-10-26(16-25(30)31)11-13-29(14-12-26)18-19-5-2-3-6-19/h8-9,15,17,19H,2-7,10-14,16,18H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid has a molecular weight of 459.03 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).