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

C28H41N3O3S — CID 23530866

IUPAC(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
SMILESCN[C@H](CC[C@@H]1CCN(CCSC2CCCCC2)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H41N3O3S/c1-29-26(23-12-14-30-27-11-9-21(34-2)18-24(23)27)10-8-20-13-15-31(19-25(20)28(32)33)16-17-35-22-6-4-3-5-7-22/h9,11-12,14,18,20,22,25-26,29H,3-8,10,13,15-17,19H2,1-2H3,(H,32,33)/t20-,25+,26-/m1/s1
InChIKeyJVBJOUCPWWDJSD-RFLWCCGPSA-N
MW499.72 g/mol
LogP5.37
Rot. Bonds11

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

(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid (PubChem CID 23530866) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
PubChem CID23530866
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Name(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
SMILESCN[C@H](CC[C@@H]1CCN(CCSC2CCCCC2)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H41N3O3S/c1-29-26(23-12-14-30-27-11-9-21(34-2)18-24(23)27)10-8-20-13-15-31(19-25(20)28(32)33)16-17-35-22-6-4-3-5-7-22/h9,11-12,14,18,20,22,25-26,29H,3-8,10,13,15-17,19H2,1-2H3,(H,32,33)/t20-,25+,26-/m1/s1
InChIKeyJVBJOUCPWWDJSD-RFLWCCGPSA-N
XLogP5.37
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
CID 23530868
(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-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
(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-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-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 70176828
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 23530874
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid (CID 23530866) is (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid is CN[C@H](CC[C@@H]1CCN(CCSC2CCCCC2)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
The InChIKey is JVBJOUCPWWDJSD-RFLWCCGPSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-29-26(23-12-14-30-27-11-9-21(34-2)18-24(23)27)10-8-20-13-15-31(19-25(20)28(32)33)16-17-35-22-6-4-3-5-7-22/h9,11-12,14,18,20,22,25-26,29H,3-8,10,13,15-17,19H2,1-2H3,(H,32,33)/t20-,25+,26-/m1/s1.
What are the key properties of (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid has a molecular weight of 499.72 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23530866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).