4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one

C22H24N4O3 — CID 2174323

IUPAC4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
SMILESCOc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-24-22(28)19-6-4-3-5-18(19)20(23-24)15-21(27)26-13-11-25(12-14-26)16-7-9-17(29-2)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyMYXAGJXPCQEXRK-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.83
Rot. Bonds4

About 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one

4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one (PubChem CID 2174323) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
PubChem CID2174323
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
SMILESCOc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C22H24N4O3/c1-24-22(28)19-6-4-3-5-18(19)20(23-24)15-21(27)26-13-11-25(12-14-26)16-7-9-17(29-2)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyMYXAGJXPCQEXRK-UHFFFAOYSA-N
XLogP1.83
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one (CID 2174323) is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one is COc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
The InChIKey is MYXAGJXPCQEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-24-22(28)19-6-4-3-5-18(19)20(23-24)15-21(27)26-13-11-25(12-14-26)16-7-9-17(29-2)10-8-16/h3-10H,11-15H2,1-2H3.
What are the key properties of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one?
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one has a molecular weight of 392.46 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 2174323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).