methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate

C20H25N3O3 — CID 108731300

IUPACmethyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2cc(C)c3cccc(C)c3n2)CC1
InChIInChI=1S/C20H25N3O3/c1-14-5-4-6-16-15(2)13-17(21-20(14)16)22-9-11-23(12-10-22)18(24)7-8-19(25)26-3/h4-6,13H,7-12H2,1-3H3
InChIKeyQCEKXZUJMPWSPX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 108731300) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
PubChem CID108731300
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namemethyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2cc(C)c3cccc(C)c3n2)CC1
InChIInChI=1S/C20H25N3O3/c1-14-5-4-6-16-15(2)13-17(21-20(14)16)22-9-11-23(12-10-22)18(24)7-8-19(25)26-3/h4-6,13H,7-12H2,1-3H3
InChIKeyQCEKXZUJMPWSPX-UHFFFAOYSA-N
XLogP2.45
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108731269
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
N-[6-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-6-oxohexyl]benzamide
CID 108731178
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711
2-(2,4-dichlorophenoxy)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108754806
2-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166224
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 108731279

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate (CID 108731300) is methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(c2cc(C)c3cccc(C)c3n2)CC1.
What is the InChIKey of methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is QCEKXZUJMPWSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-5-4-6-16-15(2)13-17(21-20(14)16)22-9-11-23(12-10-22)18(24)7-8-19(25)26-3/h4-6,13H,7-12H2,1-3H3.
What are the key properties of methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 355.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 108731300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).