1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine

C29H25N6O+ — CID 91601944

About 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine

1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine (PubChem CID 91601944) has the molecular formula C29H25N6O+ and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

• Compound Name: 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine
• PubChem CID: 91601944
• Molecular Formula: C29H25N6O+
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.21
• IUPAC Name: 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine
• SMILES: Cc1oncc1-c1nn(-c2ccc(C3(N)CCC3)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12
• InChI: InChI=1S/C29H25N6O/c1-19-25(18-32-36-19)27-33-35(23-10-8-22(9-11-23)29(30)13-5-14-29)28-24-16-21(20-6-3-2-4-7-20)17-31-26(24)12-15-34(27)28/h2-4,6-12,15-18H,5,13-14,30H2,1H3/q+1
• InChIKey: QVBJPGMYZSTREG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine?

The IUPAC name of 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine (CID 91601944) is 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine.

What is the SMILES notation for 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine?

The canonical SMILES for 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine is Cc1oncc1-c1nn(-c2ccc(C3(N)CCC3)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12.

What is the InChIKey of 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine?

The InChIKey is QVBJPGMYZSTREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N6O/c1-19-25(18-32-36-19)27-33-35(23-10-8-22(9-11-23)29(30)13-5-14-29)28-24-16-21(20-6-3-2-4-7-20)17-31-26(24)12-15-34(27)28/h2-4,6-12,15-18H,5,13-14,30H2,1H3/q+1.

What are the key properties of 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine?

1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine has a molecular weight of 473.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(5-methyl-1,2-oxazol-4-yl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 91601944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).