methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

C18H22N2O3S — CID 56719378

IUPACmethyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc3ccc(SC)cc3[nH]c2=O)CC1
InChIInChI=1S/C18H22N2O3S/c1-23-18(22)12-5-7-20(8-6-12)11-14-9-13-3-4-15(24-2)10-16(13)19-17(14)21/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,21)
InChIKeyHHIGUBDIHFUBII-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.63
Rot. Bonds4

About methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate

methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 56719378) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID56719378
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc3ccc(SC)cc3[nH]c2=O)CC1
InChIInChI=1S/C18H22N2O3S/c1-23-18(22)12-5-7-20(8-6-12)11-14-9-13-3-4-15(24-2)10-16(13)19-17(14)21/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,21)
InChIKeyHHIGUBDIHFUBII-UHFFFAOYSA-N
XLogP2.63
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate 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

3-[1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl]propanamide
CID 56721507
3-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 110363209
3-[[4-(3-hydroxyphenyl)piperidin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 56719260
(3S)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-ethylpyrrolidine-3-carboxamide
CID 95212553
7-chloro-3-[[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 95197872
7-methyl-3-[[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 56751376
methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
CID 100969336
3-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 56747678
methyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-4-carboxylate
CID 63383148
methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate (CID 56719378) is methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cc3ccc(SC)cc3[nH]c2=O)CC1.
What is the InChIKey of methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is HHIGUBDIHFUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-18(22)12-5-7-20(8-6-12)11-14-9-13-3-4-15(24-2)10-16(13)19-17(14)21/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate?
methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(7-methylsulfanyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 56719378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).