methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate

C19H21N3O4 — CID 52902310

About methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate

methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate (PubChem CID 52902310) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate
• PubChem CID: 52902310
• Molecular Formula: C19H21N3O4
• Molecular Weight: 355.39 g/mol
• Exact Mass: 355.15
• IUPAC Name: methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)cc1
• InChI: InChI=1S/C19H21N3O4/c1-26-19(25)13-7-9-15(10-8-13)20-17(23)12-22-18(24)11-14-5-3-2-4-6-16(14)21-22/h7-11H,2-6,12H2,1H3,(H,20,23)
• InChIKey: TXZICXYKTARUMB-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.39
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate (CID 52902310) is methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)cc1.

What is the InChIKey of methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate?

The InChIKey is TXZICXYKTARUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-19(25)13-7-9-15(10-8-13)20-17(23)12-22-18(24)11-14-5-3-2-4-6-16(14)21-22/h7-11H,2-6,12H2,1H3,(H,20,23).

What are the key properties of methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate?

methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 52902310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).