3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide

C22H25N7O4 — CID 142666519

IUPAC3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESCOc1ccc(C2(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)N=CNO2)cn1
InChIInChI=1S/C22H25N7O4/c1-32-19-8-7-15(13-25-19)22(26-14-27-33-22)10-9-18(30)23-11-4-12-24-20-16-5-2-3-6-17(16)21(31)29-28-20/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,30)(H,24,28)(H,26,27)(H,29,31)
InChIKeyOOHHXSDCAAGOKO-UHFFFAOYSA-N
MW451.49 g/mol
LogP1.44
Rot. Bonds10

About 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide

3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (PubChem CID 142666519) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
PubChem CID142666519
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
SMILESCOc1ccc(C2(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)N=CNO2)cn1
InChIInChI=1S/C22H25N7O4/c1-32-19-8-7-15(13-25-19)22(26-14-27-33-22)10-9-18(30)23-11-4-12-24-20-16-5-2-3-6-17(16)21(31)29-28-20/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,30)(H,24,28)(H,26,27)(H,29,31)
InChIKeyOOHHXSDCAAGOKO-UHFFFAOYSA-N
XLogP1.44
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The IUPAC name of 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide (CID 142666519) is 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide.
What is the SMILES notation for 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The canonical SMILES for 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is COc1ccc(C2(CCC(=O)NCCCNc3n[nH]c(=O)c4ccccc34)N=CNO2)cn1.
What is the InChIKey of 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
The InChIKey is OOHHXSDCAAGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-32-19-8-7-15(13-25-19)22(26-14-27-33-22)10-9-18(30)23-11-4-12-24-20-16-5-2-3-6-17(16)21(31)29-28-20/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,30)(H,24,28)(H,26,27)(H,29,31).
What are the key properties of 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide?
3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide has a molecular weight of 451.49 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-methoxy-3-pyridinyl)-2H-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide is sourced from PubChem (CID 142666519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).