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

C29H41ClN2O4S — CID 22471490

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCSC4CCCCC4)CC3)c2c1
InChIInChI=1S/C29H41ClN2O4S/c1-36-21-8-9-25-23(18-21)28(24(30)20-31-25)26(33)10-11-29(19-27(34)35)12-15-32(16-13-29)14-5-17-37-22-6-3-2-4-7-22/h8-9,18,20,22,26,33H,2-7,10-17,19H2,1H3,(H,34,35)
InChIKeyBYOUUMOFNRPMTE-UHFFFAOYSA-N
MW549.18 g/mol
LogP6.72
Rot. Bonds12

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid (PubChem CID 22471490) has the molecular formula C29H41ClN2O4S and a molecular weight of 549.18 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid
PubChem CID22471490
Molecular FormulaC29H41ClN2O4S
Molecular Weight549.18 g/mol
Exact Mass548.25
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCSC4CCCCC4)CC3)c2c1
InChIInChI=1S/C29H41ClN2O4S/c1-36-21-8-9-25-23(18-21)28(24(30)20-31-25)26(33)10-11-29(19-27(34)35)12-15-32(16-13-29)14-5-17-37-22-6-3-2-4-7-22/h8-9,18,20,22,26,33H,2-7,10-17,19H2,1H3,(H,34,35)
InChIKeyBYOUUMOFNRPMTE-UHFFFAOYSA-N
XLogP6.72
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
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)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22468833
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 20797554
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 20797656
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid
CID 22470880
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)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
CID 22468898
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20797375
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20797395
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22470629

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid (CID 22471490) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(CC(=O)O)CCN(CCCSC4CCCCC4)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid?
The InChIKey is BYOUUMOFNRPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN2O4S/c1-36-21-8-9-25-23(18-21)28(24(30)20-31-25)26(33)10-11-29(19-27(34)35)12-15-32(16-13-29)14-5-17-37-22-6-3-2-4-7-22/h8-9,18,20,22,26,33H,2-7,10-17,19H2,1H3,(H,34,35).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 549.18 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22471490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).