methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate

C33H31FN6O6 — CID 66742882

About methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate

methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 66742882) has the molecular formula C33H31FN6O6 and a molecular weight of 626.65 g/mol. Its IUPAC name is methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 66742882
• Molecular Formula: C33H31FN6O6
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.23
• IUPAC Name: methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)nn(C)c2=O)nc1
• InChI: InChI=1S/C33H31FN6O6/c1-18(41)46-17-23-22(25-14-26(30(42)39(5)38-25)37-28-11-10-19(15-35-28)32(44)45-6)8-7-9-27(23)40-31(43)29-20(16-36-40)12-21(13-24(29)34)33(2,3)4/h7-16H,17H2,1-6H3,(H,35,37)
• InChIKey: QIYWBUPTNHRUSZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 147.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate (CID 66742882) is methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)nn(C)c2=O)nc1.

What is the InChIKey of methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate?

The InChIKey is QIYWBUPTNHRUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O6/c1-18(41)46-17-23-22(25-14-26(30(42)39(5)38-25)37-28-11-10-19(15-35-28)32(44)45-6)8-7-9-27(23)40-31(43)29-20(16-36-40)12-21(13-24(29)34)33(2,3)4/h7-16H,17H2,1-6H3,(H,35,37).

What are the key properties of methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate?

methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 626.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 66742882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).