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

C25H36N2O4S — CID 70173522

IUPAC(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(O)CC[C@@H]3CCN(CCSC(C)(C)C)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H36N2O4S/c1-25(2,3)32-14-13-27-12-10-17(21(16-27)24(29)30)5-8-23(28)19-9-11-26-22-7-6-18(31-4)15-20(19)22/h6-7,9,11,15,17,21,23,28H,5,8,10,12-14,16H2,1-4H3,(H,29,30)/t17-,21+,23?/m1/s1
InChIKeyPQYQNVZXKQVNMP-XGASYVDGSA-N
MW460.64 g/mol
LogP4.61
Rot. Bonds9

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

(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70173522) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID70173522
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(O)CC[C@@H]3CCN(CCSC(C)(C)C)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H36N2O4S/c1-25(2,3)32-14-13-27-12-10-17(21(16-27)24(29)30)5-8-23(28)19-9-11-26-22-7-6-18(31-4)15-20(19)22/h6-7,9,11,15,17,21,23,28H,5,8,10,12-14,16H2,1-4H3,(H,29,30)/t17-,21+,23?/m1/s1
InChIKeyPQYQNVZXKQVNMP-XGASYVDGSA-N
XLogP4.61
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

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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)-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-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177047
(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
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21347678
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)sulfanylpropyl]piperidine-3-carboxylic acid
CID 70176644
(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)sulfanylethyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347196
(3R,4R)-1-[2-(3-fluorophenyl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175061

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70173522) is (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCSC(C)(C)C)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is PQYQNVZXKQVNMP-XGASYVDGSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-25(2,3)32-14-13-27-12-10-17(21(16-27)24(29)30)5-8-23(28)19-9-11-26-22-7-6-18(31-4)15-20(19)22/h6-7,9,11,15,17,21,23,28H,5,8,10,12-14,16H2,1-4H3,(H,29,30)/t17-,21+,23?/m1/s1.
What are the key properties of (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[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, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70173522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).