2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one

C29H28N4O2 — CID 2533203

IUPAC2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one
SMILESO=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H28N4O2/c34-28-26-16-8-7-15-25(26)27(30-33(28)22-24-12-5-2-6-13-24)29(35)32-20-18-31(19-21-32)17-9-14-23-10-3-1-4-11-23/h1-16H,17-22H2/b14-9+
InChIKeyZBCONQPPSGNGCK-NTEUORMPSA-N
MW464.57 g/mol
LogP3.92
Rot. Bonds6

About 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one

2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 2533203) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one
PubChem CID2533203
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one
SMILESO=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H28N4O2/c34-28-26-16-8-7-15-25(26)27(30-33(28)22-24-12-5-2-6-13-24)29(35)32-20-18-31(19-21-32)17-9-14-23-10-3-1-4-11-23/h1-16H,17-22H2/b14-9+
InChIKeyZBCONQPPSGNGCK-NTEUORMPSA-N
XLogP3.92
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one (CID 2533203) is 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one is O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is ZBCONQPPSGNGCK-NTEUORMPSA-N. The full InChI is InChI=1S/C29H28N4O2/c34-28-26-16-8-7-15-25(26)27(30-33(28)22-24-12-5-2-6-13-24)29(35)32-20-18-31(19-21-32)17-9-14-23-10-3-1-4-11-23/h1-16H,17-22H2/b14-9+.
What are the key properties of 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one?
2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 464.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 2533203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).