3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide

C23H24N6O4 — CID 20819045

IUPAC3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESCOc1ccc(-c2nc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)no2)cc1
InChIInChI=1S/C23H24N6O4/c1-32-16-9-7-15(8-10-16)23-26-19(29-33-23)11-12-20(30)24-13-4-14-25-21-17-5-2-3-6-18(17)22(31)28-27-21/h2-3,5-10H,4,11-14H2,1H3,(H,24,30)(H,25,27)(H,28,31)
InChIKeyQFOAELNLVUDHGX-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.53
Rot. Bonds10

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

3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (PubChem CID 20819045) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
PubChem CID20819045
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESCOc1ccc(-c2nc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)no2)cc1
InChIInChI=1S/C23H24N6O4/c1-32-16-9-7-15(8-10-16)23-26-19(29-33-23)11-12-20(30)24-13-4-14-25-21-17-5-2-3-6-18(17)22(31)28-27-21/h2-3,5-10H,4,11-14H2,1H3,(H,24,30)(H,25,27)(H,28,31)
InChIKeyQFOAELNLVUDHGX-UHFFFAOYSA-N
XLogP2.53
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22343176
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
CID 20819471
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819001
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956
4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide
CID 20819152
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(8-nitro-4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343350
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
4-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819157
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
N-[2-hydroxy-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]propanamide
CID 20819397

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (CID 20819045) is 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is COc1ccc(-c2nc(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)no2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The InChIKey is QFOAELNLVUDHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-32-16-9-7-15(8-10-16)23-26-19(29-33-23)11-12-20(30)24-13-4-14-25-21-17-5-2-3-6-18(17)22(31)28-27-21/h2-3,5-10H,4,11-14H2,1H3,(H,24,30)(H,25,27)(H,28,31).
What are the key properties of 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide has a molecular weight of 448.48 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is sourced from PubChem (CID 20819045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).