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

C19H17N7O3 — CID 76720043

IUPACmethyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate
SMILESCOC(=O)CON=C(C)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C19H17N7O3/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/h3-9H,10-11H2,1-2H3
InChIKeyGBRXAFGSUCLZIM-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.73
Rot. Bonds6

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

methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate (PubChem CID 76720043) has the molecular formula C19H17N7O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate
PubChem CID76720043
Molecular FormulaC19H17N7O3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Namemethyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate
SMILESCOC(=O)CON=C(C)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C19H17N7O3/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/h3-9H,10-11H2,1-2H3
InChIKeyGBRXAFGSUCLZIM-UHFFFAOYSA-N
XLogP1.73
TPSA117.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-N-[(4-methoxyphenyl)methoxy]-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 86652025
1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylidenehydrazine
CID 78153634
(Z)-N-(oxetan-3-yloxy)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 86652054
(E)-N-(oxetan-3-yloxy)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 58190528
(E)-N-piperidin-4-yloxy-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 58190517
methyl 2-[methoxy-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]phenyl]phosphoryl]oxyacetate
CID 163510001
methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate
CID 175621530
2-methyl-1-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]propan-2-ol
CID 59341867
1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanol
CID 59341838
6-[[5-(3-methoxyphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24851840
N-methyl-2-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methyl]pyridine-3-carboxamide
CID 148707526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate?
The IUPAC name of methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate (CID 76720043) is methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate.
What is the SMILES notation for methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate?
The canonical SMILES for methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate is COC(=O)CON=C(C)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.
What is the InChIKey of methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate?
The InChIKey is GBRXAFGSUCLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3/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/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate?
methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate has a molecular weight of 391.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate is sourced from PubChem (CID 76720043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).