methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate

C29H40N2O4S — CID 86758166

IUPACmethyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(CCSC2CCCCC2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H40N2O4S/c1-34-23-9-10-27-26(19-23)25(12-14-30-27)28(32)11-8-21-13-15-31(20-22(21)18-29(33)35-2)16-17-36-24-6-4-3-5-7-24/h9-10,12,14,19,21-22,24H,3-8,11,13,15-18,20H2,1-2H3/t21-,22+/m1/s1
InChIKeyIVFDUZVLDXRKCU-YADHBBJMSA-N
MW512.72 g/mol
LogP5.77
Rot. Bonds11

About methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate

methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate (PubChem CID 86758166) has the molecular formula C29H40N2O4S and a molecular weight of 512.72 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate
PubChem CID86758166
Molecular FormulaC29H40N2O4S
Molecular Weight512.72 g/mol
Exact Mass512.27
IUPAC Namemethyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN(CCSC2CCCCC2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H40N2O4S/c1-34-23-9-10-27-26(19-23)25(12-14-30-27)28(32)11-8-21-13-15-31(20-22(21)18-29(33)35-2)16-17-36-24-6-4-3-5-7-24/h9-10,12,14,19,21-22,24H,3-8,11,13,15-18,20H2,1-2H3/t21-,22+/m1/s1
InChIKeyIVFDUZVLDXRKCU-YADHBBJMSA-N
XLogP5.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69346496
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid
CID 22597922
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
CID 21113298
3-[1-(3-cyclohexylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454390
(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
CID 23530866
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453246
3-[(3S,4R)-1-(3-cyclohexylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70177783
methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 53238403

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate (CID 86758166) is methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate is COC(=O)C[C@H]1CN(CCSC2CCCCC2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate?
The InChIKey is IVFDUZVLDXRKCU-YADHBBJMSA-N. The full InChI is InChI=1S/C29H40N2O4S/c1-34-23-9-10-27-26(19-23)25(12-14-30-27)28(32)11-8-21-13-15-31(20-22(21)18-29(33)35-2)16-17-36-24-6-4-3-5-7-24/h9-10,12,14,19,21-22,24H,3-8,11,13,15-18,20H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate?
methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate has a molecular weight of 512.72 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate is sourced from PubChem (CID 86758166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).