methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate

C23H20N6O5 — CID 86704131

IUPACmethyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(NNC(=O)COc3ccnc4cc(OC)ccc34)nn2)cc1
InChIInChI=1S/C23H20N6O5/c1-32-16-7-8-17-18(11-16)24-10-9-20(17)34-13-21(30)27-29-23-25-12-19(26-28-23)14-3-5-15(6-4-14)22(31)33-2/h3-12H,13H2,1-2H3,(H,27,30)(H,25,28,29)
InChIKeyNGPJIOKAEIHXFA-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.40
Rot. Bonds8

About methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate

methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate (PubChem CID 86704131) has the molecular formula C23H20N6O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate
PubChem CID86704131
Molecular FormulaC23H20N6O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Namemethyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(NNC(=O)COc3ccnc4cc(OC)ccc34)nn2)cc1
InChIInChI=1S/C23H20N6O5/c1-32-16-7-8-17-18(11-16)24-10-9-20(17)34-13-21(30)27-29-23-25-12-19(26-28-23)14-3-5-15(6-4-14)22(31)33-2/h3-12H,13H2,1-2H3,(H,27,30)(H,25,28,29)
InChIKeyNGPJIOKAEIHXFA-UHFFFAOYSA-N
XLogP2.40
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate (CID 86704131) is methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate is COC(=O)c1ccc(-c2cnc(NNC(=O)COc3ccnc4cc(OC)ccc34)nn2)cc1.
What is the InChIKey of methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate?
The InChIKey is NGPJIOKAEIHXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5/c1-32-16-7-8-17-18(11-16)24-10-9-20(17)34-13-21(30)27-29-23-25-12-19(26-28-23)14-3-5-15(6-4-14)22(31)33-2/h3-12H,13H2,1-2H3,(H,27,30)(H,25,28,29).
What are the key properties of methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate?
methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate has a molecular weight of 460.45 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[2-(7-methoxyquinolin-4-yl)oxyacetyl]hydrazinyl]-1,2,4-triazin-6-yl]benzoate is sourced from PubChem (CID 86704131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).