ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate

C21H20BrN5O3 — CID 46093589

IUPACethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C21H20BrN5O3/c1-2-30-21(29)18-19(25-17-6-4-3-5-16(17)24-18)26-7-9-27(10-8-26)20(28)14-11-15(22)13-23-12-14/h3-6,11-13H,2,7-10H2,1H3
InChIKeyRLRODRHJHSAEIB-UHFFFAOYSA-N
MW470.33 g/mol
LogP2.93
Rot. Bonds4

About ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate

ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093589) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
PubChem CID46093589
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Nameethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C21H20BrN5O3/c1-2-30-21(29)18-19(25-17-6-4-3-5-16(17)24-18)26-7-9-27(10-8-26)20(28)14-11-15(22)13-23-12-14/h3-6,11-13H,2,7-10H2,1H3
InChIKeyRLRODRHJHSAEIB-UHFFFAOYSA-N
XLogP2.93
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6,7-dimethyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093032
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093128
ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 92760525
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093104
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
CID 67381229
ethyl 6,7-dichloro-3-[4-(furan-2-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46091300
ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093123
(5-bromo-3-pyridinyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332518
ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093066
ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46092998

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate (CID 46093589) is ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1N1CCN(C(=O)c2cncc(Br)c2)CC1.
What is the InChIKey of ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The InChIKey is RLRODRHJHSAEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-2-30-21(29)18-19(25-17-6-4-3-5-16(17)24-18)26-7-9-27(10-8-26)20(28)14-11-15(22)13-23-12-14/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate has a molecular weight of 470.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).