3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol

C40H34N9O+ — CID 89454524

About 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol

3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol (PubChem CID 89454524) has the molecular formula C40H34N9O+ and a molecular weight of 656.77 g/mol. Its IUPAC name is 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol.

Molecular Properties

• Compound Name: 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol
• PubChem CID: 89454524
• Molecular Formula: C40H34N9O+
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.29
• IUPAC Name: 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol
• SMILES: Oc1cccc(-n2nc[n+]3ccc4nc(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)c(-c5ccccc5)cc4c23)c1
• InChI: InChI=1S/C40H33N9O/c50-32-10-6-9-31(23-32)49-40-34-24-33(28-7-2-1-3-8-28)37(43-35(34)18-22-48(40)26-42-49)29-14-12-27(13-15-29)25-47-20-16-30(17-21-47)38-44-39(46-45-38)36-11-4-5-19-41-36/h1-15,18-19,22-24,26,30H,16-17,20-21,25H2,(H-,41,44,45,46,50)/p+1
• InChIKey: STLBVRGPKKKIEZ-UHFFFAOYSA-O
• XLogP: 6.76
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?

The IUPAC name of 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol (CID 89454524) is 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol.

What is the SMILES notation for 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?

The canonical SMILES for 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol is Oc1cccc(-n2nc[n+]3ccc4nc(-c5ccc(CN6CCC(c7nc(-c8ccccn8)n[nH]7)CC6)cc5)c(-c5ccccc5)cc4c23)c1.

What is the InChIKey of 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?

The InChIKey is STLBVRGPKKKIEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H33N9O/c50-32-10-6-9-31(23-32)49-40-34-24-33(28-7-2-1-3-8-28)37(43-35(34)18-22-48(40)26-42-49)29-14-12-27(13-15-29)25-47-20-16-30(17-21-47)38-44-39(46-45-38)36-11-4-5-19-41-36/h1-15,18-19,22-24,26,30H,16-17,20-21,25H2,(H-,41,44,45,46,50)/p+1.

What are the key properties of 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol?

3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol has a molecular weight of 656.77 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-phenyl-8-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]phenol is sourced from PubChem (CID 89454524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).