3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride

C28H34ClN7O5 — CID 162299669

About 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride

3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride (PubChem CID 162299669) has the molecular formula C28H34ClN7O5 and a molecular weight of 584.08 g/mol. Its IUPAC name is 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
• PubChem CID: 162299669
• Molecular Formula: C28H34ClN7O5
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.23
• IUPAC Name: 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
• SMILES: Cl.O=C(CCc1nc(-c2ccc(OCCN3CCOCC3)cc2)no1)NCCCNC1=C2C=CC=CC2C(=O)N=N1
• InChI: InChI=1S/C28H33N7O5.ClH/c36-24(29-12-3-13-30-27-22-4-1-2-5-23(22)28(37)33-32-27)10-11-25-31-26(34-40-25)20-6-8-21(9-7-20)39-19-16-35-14-17-38-18-15-35;/h1-2,4-9,23,30H,3,10-19H2,(H,29,36);1H
• InChIKey: OAFPAGZCBVVBSR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 143.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

The IUPAC name of 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride (CID 162299669) is 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride.

What is the SMILES notation for 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

The canonical SMILES for 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride is Cl.O=C(CCc1nc(-c2ccc(OCCN3CCOCC3)cc2)no1)NCCCNC1=C2C=CC=CC2C(=O)N=N1.

What is the InChIKey of 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

The InChIKey is OAFPAGZCBVVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5.ClH/c36-24(29-12-3-13-30-27-22-4-1-2-5-23(22)28(37)33-32-27)10-11-25-31-26(34-40-25)20-6-8-21(9-7-20)39-19-16-35-14-17-38-18-15-35;/h1-2,4-9,23,30H,3,10-19H2,(H,29,36);1H.

What are the key properties of 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?

3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride has a molecular weight of 584.08 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride is sourced from PubChem (CID 162299669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).