7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one

C28H30N8O4 — CID 134816752

About 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one

7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 134816752) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.

Molecular Properties

• Compound Name: 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
• PubChem CID: 134816752
• Molecular Formula: C28H30N8O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
• SMILES: NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)cc2)C(N)=N1
• InChI: InChI=1S/C28H30N8O4/c29-26-31-27(30)36(28(32-26)12-2-1-3-13-28)21-6-9-22(10-7-21)39-18-20-17-35(34-33-20)14-15-38-23-8-4-19-5-11-25(37)40-24(19)16-23/h4-11,16-17H,1-3,12-15,18H2,(H4,29,30,31,32)
• InChIKey: RJNMPAXCYAQNAM-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 159.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The IUPAC name of 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (CID 134816752) is 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.

What is the SMILES notation for 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The canonical SMILES for 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)cc2)C(N)=N1.

What is the InChIKey of 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The InChIKey is RJNMPAXCYAQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c29-26-31-27(30)36(28(32-26)12-2-1-3-13-28)21-6-9-22(10-7-21)39-18-20-17-35(34-33-20)14-15-38-23-8-4-19-5-11-25(37)40-24(19)16-23/h4-11,16-17H,1-3,12-15,18H2,(H4,29,30,31,32).

What are the key properties of 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one has a molecular weight of 542.60 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 134816752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).