6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one

C21H20N4O2 — CID 166363277

About 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one

6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one (PubChem CID 166363277) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
• PubChem CID: 166363277
• Molecular Formula: C21H20N4O2
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.16
• IUPAC Name: 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
• SMILES: NCc1ccccc1-c1ccc(C(=O)N2CCc3n[nH]c(=O)cc3C2)cc1
• InChI: InChI=1S/C21H20N4O2/c22-12-16-3-1-2-4-18(16)14-5-7-15(8-6-14)21(27)25-10-9-19-17(13-25)11-20(26)24-23-19/h1-8,11H,9-10,12-13,22H2,(H,24,26)
• InChIKey: JNYUCKSFTJQSQX-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 92.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.42
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?

The IUPAC name of 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one (CID 166363277) is 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one.

What is the SMILES notation for 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?

The canonical SMILES for 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one is NCc1ccccc1-c1ccc(C(=O)N2CCc3n[nH]c(=O)cc3C2)cc1.

What is the InChIKey of 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?

The InChIKey is JNYUCKSFTJQSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-12-16-3-1-2-4-18(16)14-5-7-15(8-6-14)21(27)25-10-9-19-17(13-25)11-20(26)24-23-19/h1-8,11H,9-10,12-13,22H2,(H,24,26).

What are the key properties of 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one?

6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one has a molecular weight of 360.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(aminomethyl)phenyl]benzoyl]-2,5,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one is sourced from PubChem (CID 166363277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).