ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid

C54H68N4O8S4 — CID 157456167

IUPACethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCCOC(=O)C1(CCCn2c(=O)cc(C)c3ccc(OC)cc32)CCN(CCSc2cccs2)CC1.COc1ccc2c(C)cc(=O)n(CCCC3(C(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C28H36N2O4S2.C26H32N2O4S2/c1-4-34-27(32)28(11-14-29(15-12-28)16-18-36-26-7-5-17-35-26)10-6-13-30-24-20-22(33-3)8-9-23(24)21(2)19-25(30)31;1-19-17-23(29)28(22-18-20(32-2)6-7-21(19)22)11-4-8-26(25(30)31)9-12-27(13-10-26)14-16-34-24-5-3-15-33-24/h5,7-9,17,19-20H,4,6,10-16,18H2,1-3H3;3,5-7,15,17-18H,4,8-14,16H2,1-2H3,(H,30,31)
InChIKeyBTJORNHKUKSYSI-UHFFFAOYSA-N
MW1029.43 g/mol
LogP10.72
Rot. Bonds21

About ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid

ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid (PubChem CID 157456167) has the molecular formula C54H68N4O8S4 and a molecular weight of 1029.43 g/mol. Its IUPAC name is ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
PubChem CID157456167
Molecular FormulaC54H68N4O8S4
Molecular Weight1029.43 g/mol
Exact Mass1028.39
IUPAC Nameethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCCOC(=O)C1(CCCn2c(=O)cc(C)c3ccc(OC)cc32)CCN(CCSc2cccs2)CC1.COc1ccc2c(C)cc(=O)n(CCCC3(C(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C28H36N2O4S2.C26H32N2O4S2/c1-4-34-27(32)28(11-14-29(15-12-28)16-18-36-26-7-5-17-35-26)10-6-13-30-24-20-22(33-3)8-9-23(24)21(2)19-25(30)31;1-19-17-23(29)28(22-18-20(32-2)6-7-21(19)22)11-4-8-26(25(30)31)9-12-27(13-10-26)14-16-34-24-5-3-15-33-24/h5,7-9,17,19-20H,4,6,10-16,18H2,1-3H3;3,5-7,15,17-18H,4,8-14,16H2,1-2H3,(H,30,31)
InChIKeyBTJORNHKUKSYSI-UHFFFAOYSA-N
XLogP10.72
TPSA132.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.43
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The IUPAC name of ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid (CID 157456167) is ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid is CCOC(=O)C1(CCCn2c(=O)cc(C)c3ccc(OC)cc32)CCN(CCSc2cccs2)CC1.COc1ccc2c(C)cc(=O)n(CCCC3(C(=O)O)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The InChIKey is BTJORNHKUKSYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S2.C26H32N2O4S2/c1-4-34-27(32)28(11-14-29(15-12-28)16-18-36-26-7-5-17-35-26)10-6-13-30-24-20-22(33-3)8-9-23(24)21(2)19-25(30)31;1-19-17-23(29)28(22-18-20(32-2)6-7-21(19)22)11-4-8-26(25(30)31)9-12-27(13-10-26)14-16-34-24-5-3-15-33-24/h5,7-9,17,19-20H,4,6,10-16,18H2,1-3H3;3,5-7,15,17-18H,4,8-14,16H2,1-2H3,(H,30,31).
What are the key properties of ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid has a molecular weight of 1029.43 g/mol, XLogP of 10.72, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylate;4-[3-(7-methoxy-4-methyl-2-oxoquinolin-1-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 157456167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).