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

C29H35ClN2O4S — CID 20797606

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCSc4ccc(C)cc4)CC3)c2c1
InChIInChI=1S/C29H35ClN2O4S/c1-20-4-7-22(8-5-20)37-17-3-14-32-15-12-29(13-16-32,28(34)35)11-10-26(33)27-23-18-21(36-2)6-9-25(23)31-19-24(27)30/h4-9,18-19,26,33H,3,10-17H2,1-2H3,(H,34,35)/t26-/m1/s1
InChIKeyNCCKWKWAJUITJS-AREMUKBSSA-N
MW543.13 g/mol
LogP6.37
Rot. Bonds11

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid (PubChem CID 20797606) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
PubChem CID20797606
Molecular FormulaC29H35ClN2O4S
Molecular Weight543.13 g/mol
Exact Mass542.20
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCSc4ccc(C)cc4)CC3)c2c1
InChIInChI=1S/C29H35ClN2O4S/c1-20-4-7-22(8-5-20)37-17-3-14-32-15-12-29(13-16-32,28(34)35)11-10-26(33)27-23-18-21(36-2)6-9-25(23)31-19-24(27)30/h4-9,18-19,26,33H,3,10-17H2,1-2H3,(H,34,35)/t26-/m1/s1
InChIKeyNCCKWKWAJUITJS-AREMUKBSSA-N
XLogP6.37
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 56.37
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

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-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
1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 22469857
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-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide
CID 20797611
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797405
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-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid (CID 20797606) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCSc4ccc(C)cc4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?
The InChIKey is NCCKWKWAJUITJS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35ClN2O4S/c1-20-4-7-22(8-5-20)37-17-3-14-32-15-12-29(13-16-32,28(34)35)11-10-26(33)27-23-18-21(36-2)6-9-25(23)31-19-24(27)30/h4-9,18-19,26,33H,3,10-17H2,1-2H3,(H,34,35)/t26-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid has a molecular weight of 543.13 g/mol, XLogP of 6.37, 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-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).