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

C26H24N4O2 — CID 25133279

IUPAC4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H24N4O2/c31-25-23-12-5-4-11-22(23)24(27-28-25)18-19-7-6-8-20(17-19)26(32)30-15-13-29(14-16-30)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2,(H,28,31)
InChIKeyAOCZAFOHUHAOQE-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.48
Rot. Bonds4

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

4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133279) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133279
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H24N4O2/c31-25-23-12-5-4-11-22(23)24(27-28-25)18-19-7-6-8-20(17-19)26(32)30-15-13-29(14-16-30)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2,(H,28,31)
InChIKeyAOCZAFOHUHAOQE-UHFFFAOYSA-N
XLogP3.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25133279) is 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is AOCZAFOHUHAOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c31-25-23-12-5-4-11-22(23)24(27-28-25)18-19-7-6-8-20(17-19)26(32)30-15-13-29(14-16-30)21-9-2-1-3-10-21/h1-12,17H,13-16,18H2,(H,28,31).
What are the key properties of 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 424.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).