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

C23H21N5O3 — CID 122193596

IUPAC3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
SMILESCN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIInChI=1S/C23H21N5O3/c1-26-9-11-27(12-10-26)23(31)16-6-4-5-15(13-16)14-28-20-19(24-25-28)21(29)17-7-2-3-8-18(17)22(20)30/h2-8,13H,9-12,14H2,1H3
InChIKeyXHMWOYOVGULXFN-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.49
Rot. Bonds3

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

3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 122193596) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
PubChem CID122193596
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
SMILESCN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIInChI=1S/C23H21N5O3/c1-26-9-11-27(12-10-26)23(31)16-6-4-5-15(13-16)14-28-20-19(24-25-28)21(29)17-7-2-3-8-18(17)22(20)30/h2-8,13H,9-12,14H2,1H3
InChIKeyXHMWOYOVGULXFN-UHFFFAOYSA-N
XLogP1.49
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.49
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-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione (CID 122193596) is 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione is CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1.
What is the InChIKey of 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is XHMWOYOVGULXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-26-9-11-27(12-10-26)23(31)16-6-4-5-15(13-16)14-28-20-19(24-25-28)21(29)17-7-2-3-8-18(17)22(20)30/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 415.45 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 122193596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).