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

C24H34N2O4S — CID 70176828

IUPAC(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCCCSCCN1CC[C@@H](CCC(O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C24H34N2O4S/c1-3-13-31-14-12-26-11-9-17(21(16-26)24(28)29)4-7-23(27)19-8-10-25-22-6-5-18(30-2)15-20(19)22/h5-6,8,10,15,17,21,23,27H,3-4,7,9,11-14,16H2,1-2H3,(H,28,29)/t17-,21+,23?/m1/s1
InChIKeyHBMCOPPKOGJENK-XGASYVDGSA-N
MW446.61 g/mol
LogP4.22
Rot. Bonds11

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

(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 70176828) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID70176828
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCCCSCCN1CC[C@@H](CCC(O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C24H34N2O4S/c1-3-13-31-14-12-26-11-9-17(21(16-26)24(28)29)4-7-23(27)19-8-10-25-22-6-5-18(30-2)15-20(19)22/h5-6,8,10,15,17,21,23,27H,3-4,7,9,11-14,16H2,1-2H3,(H,28,29)/t17-,21+,23?/m1/s1
InChIKeyHBMCOPPKOGJENK-XGASYVDGSA-N
XLogP4.22
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 70174562
(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)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176596
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173992
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177047
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-pyrimidin-2-ylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70177768
4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454297
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid (CID 70176828) is (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid is CCCSCCN1CC[C@@H](CCC(O)c2ccnc3ccc(OC)cc23)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is HBMCOPPKOGJENK-XGASYVDGSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-3-13-31-14-12-26-11-9-17(21(16-26)24(28)29)4-7-23(27)19-8-10-25-22-6-5-18(30-2)15-20(19)22/h5-6,8,10,15,17,21,23,27H,3-4,7,9,11-14,16H2,1-2H3,(H,28,29)/t17-,21+,23?/m1/s1.
What are the key properties of (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 446.61 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70176828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).