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

C20H20N4O2 — CID 25132612

IUPAC4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1
InChIInChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
InChIKeyDDQGJTMUAYKRHB-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.56
Rot. Bonds3

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

4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132612) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132612
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1
InChIInChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
InChIKeyDDQGJTMUAYKRHB-UHFFFAOYSA-N
XLogP1.56
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25132612) is 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1.
What is the InChIKey of 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is DDQGJTMUAYKRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25).
What are the key properties of 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 348.41 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).