methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate

C21H16N4O3 — CID 19700885

IUPACmethyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn(Cc3ccncc3)c(=O)c3cccnc23)c1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)16-5-2-4-15(12-16)18-19-17(6-3-9-23-19)20(26)25(24-18)13-14-7-10-22-11-8-14/h2-12H,13H2,1H3
InChIKeyDCMBHFNEIUXGON-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.69
Rot. Bonds4

About methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate

methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate (PubChem CID 19700885) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate
PubChem CID19700885
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Namemethyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn(Cc3ccncc3)c(=O)c3cccnc23)c1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)16-5-2-4-15(12-16)18-19-17(6-3-9-23-19)20(26)25(24-18)13-14-7-10-22-11-8-14/h2-12H,13H2,1H3
InChIKeyDCMBHFNEIUXGON-UHFFFAOYSA-N
XLogP2.69
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate?
The IUPAC name of methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate (CID 19700885) is methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate.
What is the SMILES notation for methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate?
The canonical SMILES for methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate is COC(=O)c1cccc(-c2nn(Cc3ccncc3)c(=O)c3cccnc23)c1.
What is the InChIKey of methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate?
The InChIKey is DCMBHFNEIUXGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-21(27)16-5-2-4-15(12-16)18-19-17(6-3-9-23-19)20(26)25(24-18)13-14-7-10-22-11-8-14/h2-12H,13H2,1H3.
What are the key properties of methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate?
methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate has a molecular weight of 372.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-oxo-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-8-yl]benzoate is sourced from PubChem (CID 19700885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).