3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide

C24H26N6O4 — CID 20818973

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide (PubChem CID 20818973) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide
• PubChem CID: 20818973
• Molecular Formula: C24H26N6O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.20
• IUPAC Name: 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide
• SMILES: COc1ccc(-c2noc(CCC(=O)N(C)CCNCc3n[nH]c(=O)c4ccccc34)n2)cc1
• InChI: InChI=1S/C24H26N6O4/c1-30(14-13-25-15-20-18-5-3-4-6-19(18)24(32)28-27-20)22(31)12-11-21-26-23(29-34-21)16-7-9-17(33-2)10-8-16/h3-10,25H,11-15H2,1-2H3,(H,28,32)
• InChIKey: GMRFGTDIRVZYOI-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 126.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide?

The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide (CID 20818973) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide.

What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide?

The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide is COc1ccc(-c2noc(CCC(=O)N(C)CCNCc3n[nH]c(=O)c4ccccc34)n2)cc1.

What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide?

The InChIKey is GMRFGTDIRVZYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-30(14-13-25-15-20-18-5-3-4-6-19(18)24(32)28-27-20)22(31)12-11-21-26-23(29-34-21)16-7-9-17(33-2)10-8-16/h3-10,25H,11-15H2,1-2H3,(H,28,32).

What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide?

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide has a molecular weight of 462.51 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-[(4-oxo-3H-phthalazin-1-yl)methylamino]ethyl]propanamide is sourced from PubChem (CID 20818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).