4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one

C23H22N6O3 — CID 24611509

IUPAC4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4n[nH]c(=O)c5ccccc45)CC3)n2)cc1
InChIInChI=1S/C23H22N6O3/c1-15-6-8-16(9-7-15)21-24-19(32-27-21)14-28-10-12-29(13-11-28)23(31)20-17-4-2-3-5-18(17)22(30)26-25-20/h2-9H,10-14H2,1H3,(H,26,30)
InChIKeyZJIYWBCUEDGPBI-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.24
Rot. Bonds4

About 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 24611509) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID24611509
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4n[nH]c(=O)c5ccccc45)CC3)n2)cc1
InChIInChI=1S/C23H22N6O3/c1-15-6-8-16(9-7-15)21-24-19(32-27-21)14-28-10-12-29(13-11-28)23(31)20-17-4-2-3-5-18(17)22(30)26-25-20/h2-9H,10-14H2,1H3,(H,26,30)
InChIKeyZJIYWBCUEDGPBI-UHFFFAOYSA-N
XLogP2.24
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 112831993
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78859011
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
N-[(2R)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-1H-indazole-3-carboxamide
CID 52519497
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55746589
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
(5-amino-2-methylphenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640919

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 24611509) is 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one is Cc1ccc(-c2noc(CN3CCN(C(=O)c4n[nH]c(=O)c5ccccc45)CC3)n2)cc1.
What is the InChIKey of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is ZJIYWBCUEDGPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-15-6-8-16(9-7-15)21-24-19(32-27-21)14-28-10-12-29(13-11-28)23(31)20-17-4-2-3-5-18(17)22(30)26-25-20/h2-9H,10-14H2,1H3,(H,26,30).
What are the key properties of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 430.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 24611509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).