methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide

C37H33N15O5 — CID 172922384

About methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide

methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide (PubChem CID 172922384) has the molecular formula C37H33N15O5 and a molecular weight of 767.77 g/mol. Its IUPAC name is methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide.

Molecular Properties

• Compound Name: methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide
• PubChem CID: 172922384
• Molecular Formula: C37H33N15O5
• Molecular Weight: 767.77 g/mol
• Exact Mass: 767.28
• IUPAC Name: methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide
• SMILES: C/C(=N\OCC(N)=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.COC(=O)CO/N=C(\C)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
• InChI: InChI=1S/C19H17N7O3.C18H16N8O2/c1-12(24-29-11-17(27)28-2)16-9-21-18-19(22-16)26(25-23-18)10-13-5-6-15-14(8-13)4-3-7-20-15;1-11(24-28-10-16(19)27)15-8-21-17-18(22-15)26(25-23-17)9-12-4-5-14-13(7-12)3-2-6-20-14/h3-9H,10-11H2,1-2H3;2-8H,9-10H2,1H3,(H2,19,27)/b24-12+;24-11+
• InChIKey: QZCXQZMSABKGOU-XNHYAIQYSA-N
• XLogP: 2.78
• TPSA: 251.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.77
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide?

The IUPAC name of methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide (CID 172922384) is methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide.

What is the SMILES notation for methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide?

The canonical SMILES for methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide is C/C(=N\OCC(N)=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.COC(=O)CO/N=C(\C)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.

What is the InChIKey of methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide?

The InChIKey is QZCXQZMSABKGOU-XNHYAIQYSA-N. The full InChI is InChI=1S/C19H17N7O3.C18H16N8O2/c1-12(24-29-11-17(27)28-2)16-9-21-18-19(22-16)26(25-23-18)10-13-5-6-15-14(8-13)4-3-7-20-15;1-11(24-28-10-16(19)27)15-8-21-17-18(22-15)26(25-23-17)9-12-4-5-14-13(7-12)3-2-6-20-14/h3-9H,10-11H2,1-2H3;2-8H,9-10H2,1H3,(H2,19,27)/b24-12+;24-11+.

What are the key properties of methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide?

methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide has a molecular weight of 767.77 g/mol, XLogP of 2.78, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate;2-[(E)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetamide is sourced from PubChem (CID 172922384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).