tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)

C85H90F2N20O12Se4 — CID 159457626

About tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)

tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) (PubChem CID 159457626) has the molecular formula C85H90F2N20O12Se4 and a molecular weight of 1937.62 g/mol. Its IUPAC name is tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide).

Molecular Properties

• Compound Name: tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)
• PubChem CID: 159457626
• Molecular Formula: C85H90F2N20O12Se4
• Molecular Weight: 1937.62 g/mol
• Exact Mass: 1940.37
• IUPAC Name: tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)
• SMILES: COC1C(C(=O)OC(C)(C)C)=NN(C)c2cccnc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21
• InChI: InChI=1S/2C16H13FN4OSe.C14H19N3O3.C13H15N3O3.2C13H15N3O2Se/c2*1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)20-13(18)11-12(19-5)10-9(17(4)16-11)7-6-8-15-10;1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;2*1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9/h2*2-8H,9H2,1H3,(H,19,22);6-8,12H,1-5H3;3*5-7H,1-4H3
• InChIKey: LUELAEGADKNSFS-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 371.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.62
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)?

The IUPAC name of tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) (CID 159457626) is tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide).

What is the SMILES notation for tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)?

The canonical SMILES for tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) is COC1C(C(=O)OC(C)(C)C)=NN(C)c2cccnc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=[Se])c2ncccc21.

What is the InChIKey of tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)?

The InChIKey is LUELAEGADKNSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13FN4OSe.C14H19N3O3.C13H15N3O3.2C13H15N3O2Se/c2*1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)20-13(18)11-12(19-5)10-9(17(4)16-11)7-6-8-15-10;1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;2*1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9/h2*2-8H,9H2,1H3,(H,19,22);6-8,12H,1-5H3;3*5-7H,1-4H3.

What are the key properties of tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide)?

tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) has a molecular weight of 1937.62 g/mol, XLogP of 9.92, 11 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methoxy-1-methyl-4H-pyrido[3,2-c]pyridazine-3-carboxylate;tert-butyl 1-methyl-4-oxopyrido[3,2-c]pyridazine-3-carboxylate;bis(tert-butyl 1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxylate);bis(N-[(4-fluorophenyl)methyl]-1-methyl-4-selanylidenepyrido[3,2-c]pyridazine-3-carboxamide) is sourced from PubChem (CID 159457626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).