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

C28H39ClN2O4S — CID 20797614

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCSC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H39ClN2O4S/c1-35-20-8-9-24-22(18-20)26(23(29)19-30-24)25(32)10-11-28(27(33)34)12-15-31(16-13-28)14-5-17-36-21-6-3-2-4-7-21/h8-9,18-19,21,25,32H,2-7,10-17H2,1H3,(H,33,34)/t25-/m1/s1
InChIKeyAPWIZJDSXRCTCH-RUZDIDTESA-N
MW535.15 g/mol
LogP6.33
Rot. Bonds11

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid (PubChem CID 20797614) has the molecular formula C28H39ClN2O4S and a molecular weight of 535.15 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
PubChem CID20797614
Molecular FormulaC28H39ClN2O4S
Molecular Weight535.15 g/mol
Exact Mass534.23
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCSC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H39ClN2O4S/c1-35-20-8-9-24-22(18-20)26(23(29)19-30-24)25(32)10-11-28(27(33)34)12-15-31(16-13-28)14-5-17-36-21-6-3-2-4-7-21/h8-9,18-19,21,25,32H,2-7,10-17H2,1H3,(H,33,34)/t25-/m1/s1
InChIKeyAPWIZJDSXRCTCH-RUZDIDTESA-N
XLogP6.33
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.15
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22471490
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22470629
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22471653
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797606
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-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797610
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22469909
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112
1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
CID 22469326
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid (CID 20797614) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCSC4CCCCC4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid?
The InChIKey is APWIZJDSXRCTCH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H39ClN2O4S/c1-35-20-8-9-24-22(18-20)26(23(29)19-30-24)25(32)10-11-28(27(33)34)12-15-31(16-13-28)14-5-17-36-21-6-3-2-4-7-21/h8-9,18-19,21,25,32H,2-7,10-17H2,1H3,(H,33,34)/t25-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid has a molecular weight of 535.15 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 20797614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).