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

C27H21N5O2 — CID 153411554

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

4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 153411554) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 153411554
• Molecular Formula: C27H21N5O2
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.17
• IUPAC Name: 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1ccnc(Oc2cccc(Oc3ccc4c(c3)c3nc(C)nn3c3ccc(C)nc43)c2)c1
• InChI: InChI=1S/C27H21N5O2/c1-16-11-12-28-25(13-16)34-20-6-4-5-19(14-20)33-21-8-9-22-23(15-21)27-30-18(3)31-32(27)24-10-7-17(2)29-26(22)24/h4-15H,1-3H3
• InChIKey: YLFUIIHABLCOET-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 74.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 153411554) is 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[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 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1ccnc(Oc2cccc(Oc3ccc4c(c3)c3nc(C)nn3c3ccc(C)nc43)c2)c1.

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

The InChIKey is YLFUIIHABLCOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-16-11-12-28-25(13-16)34-20-6-4-5-19(14-20)33-21-8-9-22-23(15-21)27-30-18(3)31-32(27)24-10-7-17(2)29-26(22)24/h4-15H,1-3H3.

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

4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 447.50 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,15-dimethyl-9-[3-[(4-methyl-2-pyridinyl)oxy]phenoxy]-2,3,5,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 153411554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).