methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate

C21H22N4O2 — CID 67041699

IUPACmethyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C21H22N4O2/c1-24-10-12-25(13-11-24)20-19(15-6-4-3-5-7-15)22-17-9-8-16(21(26)27-2)14-18(17)23-20/h3-9,14H,10-13H2,1-2H3
InChIKeyKOTOIXSRMVUBQE-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.84
Rot. Bonds3

About methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate

methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate (PubChem CID 67041699) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
PubChem CID67041699
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C21H22N4O2/c1-24-10-12-25(13-11-24)20-19(15-6-4-3-5-7-15)22-17-9-8-16(21(26)27-2)14-18(17)23-20/h3-9,14H,10-13H2,1-2H3
InChIKeyKOTOIXSRMVUBQE-UHFFFAOYSA-N
XLogP2.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate
CID 67042135
methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67042359
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720
methyl 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 161211896
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
methyl phenazine-2-carboxylate
CID 617185
methanol;3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenylquinoxaline-6-carboxylic acid;methyl 3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 159554574
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 77451457

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate (CID 67041699) is methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(C)CC3)nc2c1.
What is the InChIKey of methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The InChIKey is KOTOIXSRMVUBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24-10-12-25(13-11-24)20-19(15-6-4-3-5-7-15)22-17-9-8-16(21(26)27-2)14-18(17)23-20/h3-9,14H,10-13H2,1-2H3.
What are the key properties of methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 67041699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).