2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one

C21H22N4O2 — CID 1074697

IUPAC2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one
SMILESCn1nc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O2/c1-23-21(27)18-10-6-5-9-17(18)19(22-23)15-20(26)25-13-11-24(12-14-25)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyAJZAQOSGPQIVMW-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.82
Rot. Bonds3

About 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one

2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one (PubChem CID 1074697) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one
PubChem CID1074697
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one
SMILESCn1nc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O2/c1-23-21(27)18-10-6-5-9-17(18)19(22-23)15-20(26)25-13-11-24(12-14-25)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyAJZAQOSGPQIVMW-UHFFFAOYSA-N
XLogP1.82
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one (CID 1074697) is 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one is Cn1nc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
The InChIKey is AJZAQOSGPQIVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23-21(27)18-10-6-5-9-17(18)19(22-23)15-20(26)25-13-11-24(12-14-25)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one has a molecular weight of 362.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one is sourced from PubChem (CID 1074697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).