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

C21H22N4O2 — CID 1080054

IUPAC4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2/c1-16-18-9-5-6-10-19(18)21(27)25(22-16)15-20(26)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3
InChIKeyPFYGZYUGCWRCEI-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.05
Rot. Bonds3

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

4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one (PubChem CID 1080054) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one
PubChem CID1080054
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2/c1-16-18-9-5-6-10-19(18)21(27)25(22-16)15-20(26)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3
InChIKeyPFYGZYUGCWRCEI-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
The IUPAC name of 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one (CID 1080054) is 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one.
What is the SMILES notation for 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
The canonical SMILES for 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one is Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
The InChIKey is PFYGZYUGCWRCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-16-18-9-5-6-10-19(18)21(27)25(22-16)15-20(26)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3.
What are the key properties of 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one?
4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one has a molecular weight of 362.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phthalazin-1-one is sourced from PubChem (CID 1080054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).