4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C29H28N4O4 — CID 25218484

IUPAC4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C29H28N4O4/c1-20(37-23-10-3-2-4-11-23)28(35)32-14-16-33(17-15-32)29(36)22-9-7-8-21(18-22)19-26-24-12-5-6-13-25(24)27(34)31-30-26/h2-13,18,20H,14-17,19H2,1H3,(H,31,34)
InChIKeySPXYGEVHERLLRQ-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.27
Rot. Bonds6

About 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25218484) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25218484
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C29H28N4O4/c1-20(37-23-10-3-2-4-11-23)28(35)32-14-16-33(17-15-32)29(36)22-9-7-8-21(18-22)19-26-24-12-5-6-13-25(24)27(34)31-30-26/h2-13,18,20H,14-17,19H2,1H3,(H,31,34)
InChIKeySPXYGEVHERLLRQ-UHFFFAOYSA-N
XLogP3.27
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 25218484) is 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is SPXYGEVHERLLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20(37-23-10-3-2-4-11-23)28(35)32-14-16-33(17-15-32)29(36)22-9-7-8-21(18-22)19-26-24-12-5-6-13-25(24)27(34)31-30-26/h2-13,18,20H,14-17,19H2,1H3,(H,31,34).
What are the key properties of 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 496.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25218484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).