(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate

C17H20N2O5 — CID 3303428

IUPAC(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
SMILESCOc1ccc2nc(COC(=O)CC(C)C)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C17H20N2O5/c1-10(2)7-16(21)24-9-14-17(11(3)20)19(22)15-8-12(23-4)5-6-13(15)18-14/h5-6,8,10H,7,9H2,1-4H3
InChIKeyKSHKZFUSDJCLEX-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.17
Rot. Bonds6

About (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate

(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate (PubChem CID 3303428) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
PubChem CID3303428
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
SMILESCOc1ccc2nc(COC(=O)CC(C)C)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C17H20N2O5/c1-10(2)7-16(21)24-9-14-17(11(3)20)19(22)15-8-12(23-4)5-6-13(15)18-14/h5-6,8,10H,7,9H2,1-4H3
InChIKeyKSHKZFUSDJCLEX-UHFFFAOYSA-N
XLogP2.17
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 2016345
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3797395
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate
CID 5096604
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
CID 3433019
ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3792437
7-methoxy-1-oxido-3-propan-2-yloxy-1,2,4-benzotriazin-1-ium
CID 21388242

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate?
The IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate (CID 3303428) is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate?
The canonical SMILES for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate is COc1ccc2nc(COC(=O)CC(C)C)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate?
The InChIKey is KSHKZFUSDJCLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-10(2)7-16(21)24-9-14-17(11(3)20)19(22)15-8-12(23-4)5-6-13(15)18-14/h5-6,8,10H,7,9H2,1-4H3.
What are the key properties of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate?
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate has a molecular weight of 332.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 3303428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).