4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid

C27H32ClN3O4S — CID 22469909

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCCSc4cccnc4)CC3)c2c1
InChIInChI=1S/C27H32ClN3O4S/c1-35-19-5-6-23-21(16-19)25(22(28)18-30-23)24(32)7-8-27(26(33)34)9-13-31(14-10-27)12-3-15-36-20-4-2-11-29-17-20/h2,4-6,11,16-18,24,32H,3,7-10,12-15H2,1H3,(H,33,34)
InChIKeyAYBNAPPZQMWMHL-UHFFFAOYSA-N
MW530.09 g/mol
LogP5.45
Rot. Bonds11

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid (PubChem CID 22469909) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid
PubChem CID22469909
Molecular FormulaC27H32ClN3O4S
Molecular Weight530.09 g/mol
Exact Mass529.18
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCCSc4cccnc4)CC3)c2c1
InChIInChI=1S/C27H32ClN3O4S/c1-35-19-5-6-23-21(16-19)25(22(28)18-30-23)24(32)7-8-27(26(33)34)9-13-31(14-10-27)12-3-15-36-20-4-2-11-29-17-20/h2,4-6,11,16-18,24,32H,3,7-10,12-15H2,1H3,(H,33,34)
InChIKeyAYBNAPPZQMWMHL-UHFFFAOYSA-N
XLogP5.45
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 20797656
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-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 22469917
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-fluorophenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797514
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-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid
CID 20797630
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 20797554
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid (CID 22469909) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCCSc4cccnc4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid?
The InChIKey is AYBNAPPZQMWMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-35-19-5-6-23-21(16-19)25(22(28)18-30-23)24(32)7-8-27(26(33)34)9-13-31(14-10-27)12-3-15-36-20-4-2-11-29-17-20/h2,4-6,11,16-18,24,32H,3,7-10,12-15H2,1H3,(H,33,34).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid has a molecular weight of 530.09 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22469909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).