2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one

C17H18N4O2 — CID 10979819

IUPAC2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one
SMILESC[N+]1([O-])CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1
InChIInChI=1S/C17H18N4O2/c1-21(23)10-8-20(9-11-21)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)
InChIKeyNDQYUPQGHMVWNT-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.84
Rot. Bonds1

About 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one

2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one (PubChem CID 10979819) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one.

Molecular Properties

Compound Name2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one
PubChem CID10979819
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one
SMILESC[N+]1([O-])CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1
InChIInChI=1S/C17H18N4O2/c1-21(23)10-8-20(9-11-21)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)
InChIKeyNDQYUPQGHMVWNT-UHFFFAOYSA-N
XLogP1.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one?
The IUPAC name of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one (CID 10979819) is 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one.
What is the SMILES notation for 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one?
The canonical SMILES for 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one is C[N+]1([O-])CCN(c2ccc3[nH]c(=O)c4ccccc4c3n2)CC1.
What is the InChIKey of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one?
The InChIKey is NDQYUPQGHMVWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-21(23)10-8-20(9-11-21)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22).
What are the key properties of 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one?
2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one has a molecular weight of 310.36 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5H-benzo[c][1,5]naphthyridin-6-one is sourced from PubChem (CID 10979819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).