4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide

C25H30N6O4 — CID 20819152

IUPAC4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide
SMILESCOc1ccc(C2N=C(CCCC(=O)NCCCCNc3n[nH]c(=O)c4ccccc34)ON2)cc1
InChIInChI=1S/C25H30N6O4/c1-34-18-13-11-17(12-14-18)23-28-22(35-31-23)10-6-9-21(32)26-15-4-5-16-27-24-19-7-2-3-8-20(19)25(33)30-29-24/h2-3,7-8,11-14,23,31H,4-6,9-10,15-16H2,1H3,(H,26,32)(H,27,29)(H,30,33)
InChIKeyJZEATDYAVWJKHX-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.04
Rot. Bonds12

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

4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide (PubChem CID 20819152) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide
PubChem CID20819152
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide
SMILESCOc1ccc(C2N=C(CCCC(=O)NCCCCNc3n[nH]c(=O)c4ccccc34)ON2)cc1
InChIInChI=1S/C25H30N6O4/c1-34-18-13-11-17(12-14-18)23-28-22(35-31-23)10-6-9-21(32)26-15-4-5-16-27-24-19-7-2-3-8-20(19)25(33)30-29-24/h2-3,7-8,11-14,23,31H,4-6,9-10,15-16H2,1H3,(H,26,32)(H,27,29)(H,30,33)
InChIKeyJZEATDYAVWJKHX-UHFFFAOYSA-N
XLogP3.04
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3,5-dichlorophenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819129
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819045
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-(4-phenoxyphenyl)propanamide
CID 20819471
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
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide
CID 20819549
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22343176
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide?
The IUPAC name of 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) is 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide is COc1ccc(C2N=C(CCCC(=O)NCCCCNc3n[nH]c(=O)c4ccccc34)ON2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide?
The InChIKey is JZEATDYAVWJKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-34-18-13-11-17(12-14-18)23-28-22(35-31-23)10-6-9-21(32)26-15-4-5-16-27-24-19-7-2-3-8-20(19)25(33)30-29-24/h2-3,7-8,11-14,23,31H,4-6,9-10,15-16H2,1H3,(H,26,32)(H,27,29)(H,30,33).
What are the key properties of 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide?
4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide has a molecular weight of 478.55 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide is sourced from PubChem (CID 20819152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).