methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate

C25H23N6O5P — CID 163510001

About methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate

methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate (PubChem CID 163510001) has the molecular formula C25H23N6O5P and a molecular weight of 518.47 g/mol. Its IUPAC name is methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate
• PubChem CID: 163510001
• Molecular Formula: C25H23N6O5P
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.15
• IUPAC Name: methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate
• SMILES: COC(=O)COP(=O)(OC)c1ccc(Cc2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1
• InChI: InChI=1S/C25H23N6O5P/c1-34-23(32)16-36-37(33,35-2)21-8-5-17(6-9-21)13-20-14-27-24-25(28-20)31(30-29-24)15-18-7-10-22-19(12-18)4-3-11-26-22/h3-12,14H,13,15-16H2,1-2H3
• InChIKey: KZZZPJCAWVMHOS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 131.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate?

The IUPAC name of methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate (CID 163510001) is methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate.

What is the SMILES notation for methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate?

The canonical SMILES for methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate is COC(=O)COP(=O)(OC)c1ccc(Cc2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1.

What is the InChIKey of methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate?

The InChIKey is KZZZPJCAWVMHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N6O5P/c1-34-23(32)16-36-37(33,35-2)21-8-5-17(6-9-21)13-20-14-27-24-25(28-20)31(30-29-24)15-18-7-10-22-19(12-18)4-3-11-26-22/h3-12,14H,13,15-16H2,1-2H3.

What are the key properties of methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate?

methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate has a molecular weight of 518.47 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate is sourced from PubChem (CID 163510001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).