methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate

C20H17BrN2O5 — CID 165437411

IUPACmethyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
SMILESCOC(=O)c1c2c(c(C)[n+]([O-])c1C)C(=O)C=C(NCc1ccc(Br)cc1)C2=O
InChIInChI=1S/C20H17BrN2O5/c1-10-16-15(24)8-14(22-9-12-4-6-13(21)7-5-12)19(25)18(16)17(20(26)28-3)11(2)23(10)27/h4-8,22H,9H2,1-3H3
InChIKeyUCMWINISNSRLRE-UHFFFAOYSA-N
MW445.27 g/mol
LogP2.54
Rot. Bonds4

About methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate

methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate (PubChem CID 165437411) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
PubChem CID165437411
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Namemethyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
SMILESCOC(=O)c1c2c(c(C)[n+]([O-])c1C)C(=O)C=C(NCc1ccc(Br)cc1)C2=O
InChIInChI=1S/C20H17BrN2O5/c1-10-16-15(24)8-14(22-9-12-4-6-13(21)7-5-12)19(25)18(16)17(20(26)28-3)11(2)23(10)27/h4-8,22H,9H2,1-3H3
InChIKeyUCMWINISNSRLRE-UHFFFAOYSA-N
XLogP2.54
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
The IUPAC name of methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate (CID 165437411) is methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
The canonical SMILES for methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate is COC(=O)c1c2c(c(C)[n+]([O-])c1C)C(=O)C=C(NCc1ccc(Br)cc1)C2=O.
What is the InChIKey of methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
The InChIKey is UCMWINISNSRLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-10-16-15(24)8-14(22-9-12-4-6-13(21)7-5-12)19(25)18(16)17(20(26)28-3)11(2)23(10)27/h4-8,22H,9H2,1-3H3.
What are the key properties of methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromophenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate is sourced from PubChem (CID 165437411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).