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

C27H39N3O3S — CID 23530868

IUPAC(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
SMILESCN[C@H](CC[C@@H]1CCN(CCSC2CCCC2)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H39N3O3S/c1-28-25(22-11-13-29-26-10-8-20(33-2)17-23(22)26)9-7-19-12-14-30(18-24(19)27(31)32)15-16-34-21-5-3-4-6-21/h8,10-11,13,17,19,21,24-25,28H,3-7,9,12,14-16,18H2,1-2H3,(H,31,32)/t19-,24+,25-/m1/s1
InChIKeyTZEBGTSMEHMGII-BTZRARBUSA-N
MW485.69 g/mol
LogP4.98
Rot. Bonds11

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

(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid (PubChem CID 23530868) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
PubChem CID23530868
Molecular FormulaC27H39N3O3S
Molecular Weight485.69 g/mol
Exact Mass485.27
IUPAC Name(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
SMILESCN[C@H](CC[C@@H]1CCN(CCSC2CCCC2)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H39N3O3S/c1-28-25(22-11-13-29-26-10-8-20(33-2)17-23(22)26)9-7-19-12-14-30(18-24(19)27(31)32)15-16-34-21-5-3-4-6-21/h8,10-11,13,17,19,21,24-25,28H,3-7,9,12,14-16,18H2,1-2H3,(H,31,32)/t19-,24+,25-/m1/s1
InChIKeyTZEBGTSMEHMGII-BTZRARBUSA-N
XLogP4.98
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
CID 23530866
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175551
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
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
(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
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid (CID 23530868) is (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid is CN[C@H](CC[C@@H]1CCN(CCSC2CCCC2)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
The InChIKey is TZEBGTSMEHMGII-BTZRARBUSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-28-25(22-11-13-29-26-10-8-20(33-2)17-23(22)26)9-7-19-12-14-30(18-24(19)27(31)32)15-16-34-21-5-3-4-6-21/h8,10-11,13,17,19,21,24-25,28H,3-7,9,12,14-16,18H2,1-2H3,(H,31,32)/t19-,24+,25-/m1/s1.
What are the key properties of (3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid has a molecular weight of 485.69 g/mol, XLogP of 4.98, 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-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23530868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).