methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate

C27H34N2O5S2 — CID 68565642

IUPACmethyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(CCSc2cccs2)CC[C@H]1C[C@@H](O)[C@H](O)c1cccc2ncc(OC)cc12
InChIInChI=1S/C27H34N2O5S2/c1-33-20-15-22-21(5-3-6-23(22)28-16-20)27(32)24(30)13-18-8-9-29(17-19(18)14-25(31)34-2)10-12-36-26-7-4-11-35-26/h3-7,11,15-16,18-19,24,27,30,32H,8-10,12-14,17H2,1-2H3/t18-,19-,24+,27+/m0/s1
InChIKeyXBUXGCDHJYAKKF-VRKYVJQVSA-N
MW530.71 g/mol
LogP4.38
Rot. Bonds11

About methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate

methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate (PubChem CID 68565642) has the molecular formula C27H34N2O5S2 and a molecular weight of 530.71 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
PubChem CID68565642
Molecular FormulaC27H34N2O5S2
Molecular Weight530.71 g/mol
Exact Mass530.19
IUPAC Namemethyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(CCSc2cccs2)CC[C@H]1C[C@@H](O)[C@H](O)c1cccc2ncc(OC)cc12
InChIInChI=1S/C27H34N2O5S2/c1-33-20-15-22-21(5-3-6-23(22)28-16-20)27(32)24(30)13-18-8-9-29(17-19(18)14-25(31)34-2)10-12-36-26-7-4-11-35-26/h3-7,11,15-16,18-19,24,27,30,32H,8-10,12-14,17H2,1-2H3/t18-,19-,24+,27+/m0/s1
InChIKeyXBUXGCDHJYAKKF-VRKYVJQVSA-N
XLogP4.38
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
CID 131723283
(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
3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 69448770
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22643893
methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 131724623
methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 53238403
2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 22643953
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173834
[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate
CID 68567832
(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol
CID 11598726
tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 68565976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate (CID 68565642) is methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate is COC(=O)C[C@H]1CN(CCSc2cccs2)CC[C@H]1C[C@@H](O)[C@H](O)c1cccc2ncc(OC)cc12.
What is the InChIKey of methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?
The InChIKey is XBUXGCDHJYAKKF-VRKYVJQVSA-N. The full InChI is InChI=1S/C27H34N2O5S2/c1-33-20-15-22-21(5-3-6-23(22)28-16-20)27(32)24(30)13-18-8-9-29(17-19(18)14-25(31)34-2)10-12-36-26-7-4-11-35-26/h3-7,11,15-16,18-19,24,27,30,32H,8-10,12-14,17H2,1-2H3/t18-,19-,24+,27+/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?
methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate has a molecular weight of 530.71 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 68565642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).