(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C25H36N2O4S — CID 70176948

IUPAC(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCCCCSCCN1CC[C@@H](CC[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C25H36N2O4S/c1-3-4-14-32-15-13-27-12-10-18(22(17-27)25(29)30)5-8-24(28)20-9-11-26-23-7-6-19(31-2)16-21(20)23/h6-7,9,11,16,18,22,24,28H,3-5,8,10,12-15,17H2,1-2H3,(H,29,30)/t18-,22+,24+/m1/s1
InChIKeyLHQCCQVGWBAMBH-OUOWLKGYSA-N
MW460.64 g/mol
LogP4.61
Rot. Bonds12

About (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70176948) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID70176948
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCCCCSCCN1CC[C@@H](CC[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C25H36N2O4S/c1-3-4-14-32-15-13-27-12-10-18(22(17-27)25(29)30)5-8-24(28)20-9-11-26-23-7-6-19(31-2)16-21(20)23/h6-7,9,11,16,18,22,24,28H,3-5,8,10,12-15,17H2,1-2H3,(H,29,30)/t18-,22+,24+/m1/s1
InChIKeyLHQCCQVGWBAMBH-OUOWLKGYSA-N
XLogP4.61
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.61
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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 70176828
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70173522
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175551
(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176596
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70177768
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 70174562
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177047
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173992
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70176616
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 70176644

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70176948) is (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is CCCCSCCN1CC[C@@H](CC[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is LHQCCQVGWBAMBH-OUOWLKGYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-3-4-14-32-15-13-27-12-10-18(22(17-27)25(29)30)5-8-24(28)20-9-11-26-23-7-6-19(31-2)16-21(20)23/h6-7,9,11,16,18,22,24,28H,3-5,8,10,12-15,17H2,1-2H3,(H,29,30)/t18-,22+,24+/m1/s1.
What are the key properties of (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 460.64 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).