methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate

C26H30N2O4S2 — CID 53238403

IUPACmethyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H30N2O4S2/c1-31-19-6-7-23-21(16-19)20(9-11-27-23)24(29)8-5-18-10-12-28(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6-7,9,11,14,16,18,22H,5,8,10,12-13,15,17H2,1-2H3/t18-,22+/m1/s1
InChIKeyWLAWPCSMKRSEEU-GCJKJVERSA-N
MW498.67 g/mol
LogP5.17
Rot. Bonds10

About methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate

methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate (PubChem CID 53238403) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
PubChem CID53238403
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC Namemethyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H30N2O4S2/c1-31-19-6-7-23-21(16-19)20(9-11-27-23)24(29)8-5-18-10-12-28(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6-7,9,11,14,16,18,22H,5,8,10,12-13,15,17H2,1-2H3/t18-,22+/m1/s1
InChIKeyWLAWPCSMKRSEEU-GCJKJVERSA-N
XLogP5.17
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 131724623
(3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345675
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 22643953
methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
CID 131723283
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
CID 21113298
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69346496
methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate
CID 86758166
methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 163927802
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 22455023
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22643893

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate (CID 53238403) is methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate is COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The InChIKey is WLAWPCSMKRSEEU-GCJKJVERSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-31-19-6-7-23-21(16-19)20(9-11-27-23)24(29)8-5-18-10-12-28(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6-7,9,11,14,16,18,22H,5,8,10,12-13,15,17H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 53238403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).