8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

C18H17N3O2 — CID 25102643

IUPAC8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(C)cc1
InChIInChI=1S/C18H17N3O2/c1-12-3-5-13(6-4-12)17-18-15-8-7-14(23-2)11-16(15)21(22)20(18)10-9-19-17/h3-8,11H,9-10H2,1-2H3
InChIKeyBTKUSZVVWPAKHB-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.44
Rot. Bonds2

About 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 25102643) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID25102643
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(C)cc1
InChIInChI=1S/C18H17N3O2/c1-12-3-5-13(6-4-12)17-18-15-8-7-14(23-2)11-16(15)21(22)20(18)10-9-19-17/h3-8,11H,9-10H2,1-2H3
InChIKeyBTKUSZVVWPAKHB-UHFFFAOYSA-N
XLogP2.44
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 25102643) is 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(C)cc1.
What is the InChIKey of 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is BTKUSZVVWPAKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-3-5-13(6-4-12)17-18-15-8-7-14(23-2)11-16(15)21(22)20(18)10-9-19-17/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 307.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-(4-methylphenyl)-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 25102643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).