15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C25H18N6O2 — CID 153411517

About 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 153411517) has the molecular formula C25H18N6O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 153411517
• Molecular Formula: C25H18N6O2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.15
• IUPAC Name: 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1ccnc(Oc2cccc(Oc3ccc4c(c3)c3nnnn3c3ccc(C)nc43)c2)c1
• InChI: InChI=1S/C25H18N6O2/c1-15-10-11-26-23(12-15)33-18-5-3-4-17(13-18)32-19-7-8-20-21(14-19)25-28-29-30-31(25)22-9-6-16(2)27-24(20)22/h3-14H,1-2H3
• InChIKey: BPSGECNSGUHOQK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 153411517) is 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1ccnc(Oc2cccc(Oc3ccc4c(c3)c3nnnn3c3ccc(C)nc43)c2)c1.

What is the InChIKey of 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is BPSGECNSGUHOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2/c1-15-10-11-26-23(12-15)33-18-5-3-4-17(13-18)32-19-7-8-20-21(14-19)25-28-29-30-31(25)22-9-6-16(2)27-24(20)22/h3-14H,1-2H3.

What are the key properties of 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 434.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,4,5,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 153411517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).