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

C28H34ClN3O3 — CID 22470004

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CCCc4ccccn4)CC3)c2c1
InChIInChI=1S/C28H34ClN3O3/c1-35-22-9-10-26-24(18-22)23(25(29)20-31-26)8-4-11-28(19-27(33)34)12-16-32(17-13-28)15-5-7-21-6-2-3-14-30-21/h2-3,6,9-10,14,18,20H,4-5,7-8,11-13,15-17,19H2,1H3,(H,33,34)
InChIKeyLMSOVYCMQVHVNM-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.80
Rot. Bonds11

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid (PubChem CID 22470004) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
PubChem CID22470004
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CCCc4ccccn4)CC3)c2c1
InChIInChI=1S/C28H34ClN3O3/c1-35-22-9-10-26-24(18-22)23(25(29)20-31-26)8-4-11-28(19-27(33)34)12-16-32(17-13-28)15-5-7-21-6-2-3-14-30-21/h2-3,6,9-10,14,18,20H,4-5,7-8,11-13,15-17,19H2,1H3,(H,33,34)
InChIKeyLMSOVYCMQVHVNM-UHFFFAOYSA-N
XLogP5.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470904
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)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid
CID 18177653
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-pyridin-4-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 22470328
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 22469262
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]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]methanol
CID 22468478
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)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid
CID 22470880
[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)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22468833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid (CID 22470004) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(CCCC3(CC(=O)O)CCN(CCCc4ccccn4)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?
The InChIKey is LMSOVYCMQVHVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-35-22-9-10-26-24(18-22)23(25(29)20-31-26)8-4-11-28(19-27(33)34)12-16-32(17-13-28)15-5-7-21-6-2-3-14-30-21/h2-3,6,9-10,14,18,20H,4-5,7-8,11-13,15-17,19H2,1H3,(H,33,34).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 496.05 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).