N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide

C28H33N5O4 — CID 121051981

About N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide

N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide (PubChem CID 121051981) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
• PubChem CID: 121051981
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide
• SMILES: Cc1ccc(C)c(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)n2)c1
• InChI: InChI=1S/C28H33N5O4/c1-18-6-7-19(2)22(16-18)23-12-13-25(35)33(32-23)17-24(34)29-14-15-30-26(36)20-8-10-21(11-9-20)31-27(37)28(3,4)5/h6-13,16H,14-15,17H2,1-5H3,(H,29,34)(H,30,36)(H,31,37)
• InChIKey: MWIKMJHTIVYLSZ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide?

The IUPAC name of N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide (CID 121051981) is N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide.

What is the SMILES notation for N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide?

The canonical SMILES for N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide is Cc1ccc(C)c(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)n2)c1.

What is the InChIKey of N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide?

The InChIKey is MWIKMJHTIVYLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18-6-7-19(2)22(16-18)23-12-13-25(35)33(32-23)17-24(34)29-14-15-30-26(36)20-8-10-21(11-9-20)31-27(37)28(3,4)5/h6-13,16H,14-15,17H2,1-5H3,(H,29,34)(H,30,36)(H,31,37).

What are the key properties of N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide?

N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide has a molecular weight of 503.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]-4-(2,2-dimethylpropanoylamino)benzamide is sourced from PubChem (CID 121051981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).