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

C26H33N3O3S2 — CID 131724623

IUPACmethyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(N)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H33N3O3S2/c1-31-19-6-8-24-21(16-19)20(9-11-28-24)23(27)7-5-18-10-12-29(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6,8-9,11,14,16,18,22-23H,5,7,10,12-13,15,17,27H2,1-2H3/t18-,22+,23?/m1/s1
InChIKeyWATMDVKCPWPHMS-QLJVCMTQSA-N
MW499.70 g/mol
LogP4.99
Rot. Bonds10

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

methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate (PubChem CID 131724623) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
PubChem CID131724623
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Namemethyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(N)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H33N3O3S2/c1-31-19-6-8-24-21(16-19)20(9-11-28-24)23(27)7-5-18-10-12-29(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6,8-9,11,14,16,18,22-23H,5,7,10,12-13,15,17,27H2,1-2H3/t18-,22+,23?/m1/s1
InChIKeyWATMDVKCPWPHMS-QLJVCMTQSA-N
XLogP4.99
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 53238403
methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
CID 131723283
methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate
CID 53238633
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173834
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22643893
methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 163927802
(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 152768482
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylthiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177176
(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 69398239
2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69361392
(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-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 22455023

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate (CID 131724623) is methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate is COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(N)c1ccnc2ccc(OC)cc12.
What is the InChIKey of methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The InChIKey is WATMDVKCPWPHMS-QLJVCMTQSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-31-19-6-8-24-21(16-19)20(9-11-28-24)23(27)7-5-18-10-12-29(17-22(18)26(30)32-2)13-15-34-25-4-3-14-33-25/h3-4,6,8-9,11,14,16,18,22-23H,5,7,10,12-13,15,17,27H2,1-2H3/t18-,22+,23?/m1/s1.
What are the key properties of methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate has a molecular weight of 499.70 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 131724623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).