methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate

C27H34N2O4S2 — CID 131723283

About methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate

methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate (PubChem CID 131723283) has the molecular formula C27H34N2O4S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
• PubChem CID: 131723283
• Molecular Formula: C27H34N2O4S2
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.20
• IUPAC Name: methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
• SMILES: COC(=O)C[C@H]1CN(CCSc2cccs2)CCC1CCC(O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C27H34N2O4S2/c1-32-21-6-7-24-23(17-21)22(9-11-28-24)25(30)8-5-19-10-12-29(18-20(19)16-26(31)33-2)13-15-35-27-4-3-14-34-27/h3-4,6-7,9,11,14,17,19-20,25,30H,5,8,10,12-13,15-16,18H2,1-2H3/t19?,20-,25?/m0/s1
• InChIKey: KTFISNOBWCNCBA-CMAULLTDSA-N
• XLogP: 5.41
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate (CID 131723283) is methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate is COC(=O)C[C@H]1CN(CCSc2cccs2)CCC1CCC(O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?

The InChIKey is KTFISNOBWCNCBA-CMAULLTDSA-N. The full InChI is InChI=1S/C27H34N2O4S2/c1-32-21-6-7-24-23(17-21)22(9-11-28-24)25(30)8-5-19-10-12-29(18-20(19)16-26(31)33-2)13-15-35-27-4-3-14-34-27/h3-4,6-7,9,11,14,17,19-20,25,30H,5,8,10,12-13,15-16,18H2,1-2H3/t19?,20-,25?/m0/s1.

What are the key properties of methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate?

methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate has a molecular weight of 514.71 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 131723283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).