methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate

C22H22N4O3 — CID 108741319

IUPACmethyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(c3nc4ccccc4nc3C)CC2)c1
InChIInChI=1S/C22H22N4O3/c1-15-20(24-19-9-4-3-8-18(19)23-15)25-10-12-26(13-11-25)21(27)16-6-5-7-17(14-16)22(28)29-2/h3-9,14H,10-13H2,1-2H3
InChIKeyVFEQIIRSEHEZTO-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate

methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate (PubChem CID 108741319) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate
PubChem CID108741319
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(c3nc4ccccc4nc3C)CC2)c1
InChIInChI=1S/C22H22N4O3/c1-15-20(24-19-9-4-3-8-18(19)23-15)25-10-12-26(13-11-25)21(27)16-6-5-7-17(14-16)22(28)29-2/h3-9,14H,10-13H2,1-2H3
InChIKeyVFEQIIRSEHEZTO-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 30510743
methyl 4-(3-methylquinoxalin-2-yl)piperazine-1-carboxylate
CID 108741258
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108741320
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
CID 53052228
(2,3-dimethylquinoxalin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9032564
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46093497
N,N-diethyl-4-(3-methylquinoxalin-2-yl)piperazine-1-carboxamide
CID 108741263
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-2-phenylethanone
CID 108763798
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
2-(3-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 133324787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate (CID 108741319) is methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCN(c3nc4ccccc4nc3C)CC2)c1.
What is the InChIKey of methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate?
The InChIKey is VFEQIIRSEHEZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-20(24-19-9-4-3-8-18(19)23-15)25-10-12-26(13-11-25)21(27)16-6-5-7-17(14-16)22(28)29-2/h3-9,14H,10-13H2,1-2H3.
What are the key properties of methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate?
methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 108741319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).