3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione

C24H21N5O4 — CID 122193594

IUPAC3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
SMILESCC(=O)N1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIInChI=1S/C24H21N5O4/c1-15(30)27-9-11-28(12-10-27)24(33)17-6-4-5-16(13-17)14-29-21-20(25-26-29)22(31)18-7-2-3-8-19(18)23(21)32/h2-8,13H,9-12,14H2,1H3
InChIKeyWQZUHIMWBZMMGG-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.41
Rot. Bonds3

About 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione

3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 122193594) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
PubChem CID122193594
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
SMILESCC(=O)N1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIInChI=1S/C24H21N5O4/c1-15(30)27-9-11-28(12-10-27)24(33)17-6-4-5-16(13-17)14-29-21-20(25-26-29)22(31)18-7-2-3-8-19(18)23(21)32/h2-8,13H,9-12,14H2,1H3
InChIKeyWQZUHIMWBZMMGG-UHFFFAOYSA-N
XLogP1.41
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione (CID 122193594) is 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione is CC(=O)N1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1.
What is the InChIKey of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is WQZUHIMWBZMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-15(30)27-9-11-28(12-10-27)24(33)17-6-4-5-16(13-17)14-29-21-20(25-26-29)22(31)18-7-2-3-8-19(18)23(21)32/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 443.46 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 122193594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).