8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium

C21H26BrN3O4 — CID 87999032

IUPAC8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium
SMILESCOc1cc2c(cc1Br)[NH+]([O-])CC1CN(Cc3ccc(OC)c(OC)c3)CCN21
InChIInChI=1S/C21H26BrN3O4/c1-27-19-5-4-14(8-21(19)29-3)11-23-6-7-24-15(12-23)13-25(26)18-9-16(22)20(28-2)10-17(18)24/h4-5,8-10,15,25H,6-7,11-13H2,1-3H3
InChIKeyJSFHQOKMGUSAFD-UHFFFAOYSA-N
MW464.36 g/mol
LogP2.19
Rot. Bonds5

About 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium

8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium (PubChem CID 87999032) has the molecular formula C21H26BrN3O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium.

Molecular Properties

Compound Name8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium
PubChem CID87999032
Molecular FormulaC21H26BrN3O4
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Name8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium
SMILESCOc1cc2c(cc1Br)[NH+]([O-])CC1CN(Cc3ccc(OC)c(OC)c3)CCN21
InChIInChI=1S/C21H26BrN3O4/c1-27-19-5-4-14(8-21(19)29-3)11-23-6-7-24-15(12-23)13-25(26)18-9-16(22)20(28-2)10-17(18)24/h4-5,8-10,15,25H,6-7,11-13H2,1-3H3
InChIKeyJSFHQOKMGUSAFD-UHFFFAOYSA-N
XLogP2.19
TPSA61.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium with MolForge

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 10160745
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
[4-[(3-bromo-4-methoxyphenyl)methyl]morpholin-2-yl]methanamine
CID 114393440
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium?
The IUPAC name of 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium (CID 87999032) is 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium.
What is the SMILES notation for 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium?
The canonical SMILES for 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium is COc1cc2c(cc1Br)[NH+]([O-])CC1CN(Cc3ccc(OC)c(OC)c3)CCN21.
What is the InChIKey of 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium?
The InChIKey is JSFHQOKMGUSAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4/c1-27-19-5-4-14(8-21(19)29-3)11-23-6-7-24-15(12-23)13-25(26)18-9-16(22)20(28-2)10-17(18)24/h4-5,8-10,15,25H,6-7,11-13H2,1-3H3.
What are the key properties of 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium?
8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium has a molecular weight of 464.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium is sourced from PubChem (CID 87999032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).