methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C22H24N4O6S — CID 26402199

About methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 26402199) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 26402199
• Molecular Formula: C22H24N4O6S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.14
• IUPAC Name: methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)C1=NNC(=O)CC1)CC2
• InChI: InChI=1S/C22H24N4O6S/c1-31-22(30)20-16-6-8-25(21(29)15-4-5-18(27)24-23-15)9-10-26(16)19(28)13-17(20)32-11-7-14-3-2-12-33-14/h2-3,12-13H,4-11H2,1H3,(H,24,27)
• InChIKey: JCOCXRAIYKASTK-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 119.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 26402199) is methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

What is the SMILES notation for methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The canonical SMILES for methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)C1=NNC(=O)CC1)CC2.

What is the InChIKey of methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The InChIKey is JCOCXRAIYKASTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-31-22(30)20-16-6-8-25(21(29)15-4-5-18(27)24-23-15)9-10-26(16)19(28)13-17(20)32-11-7-14-3-2-12-33-14/h2-3,12-13H,4-11H2,1H3,(H,24,27).

What are the key properties of methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-oxo-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 26402199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).