2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione

C29H27N6O4+ — CID 130182439

IUPAC2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C(c1ccc(N2CCN(CCCn3c4c([nH][n+]3=O)C(=O)c3ccccc3C4=O)CC2)cc1)c1cccnc1
InChIInChI=1S/C29H26N6O4/c36-27(21-5-3-12-30-19-21)20-8-10-22(11-9-20)33-17-15-32(16-18-33)13-4-14-34-26-25(31-35(34)39)28(37)23-6-1-2-7-24(23)29(26)38/h1-3,5-12,19H,4,13-18H2/p+1
InChIKeyZLDLCAYDGNDBGQ-UHFFFAOYSA-O
MW523.57 g/mol
LogP2.34
Rot. Bonds7

About 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione

2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 130182439) has the molecular formula C29H27N6O4+ and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID130182439
Molecular FormulaC29H27N6O4+
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C(c1ccc(N2CCN(CCCn3c4c([nH][n+]3=O)C(=O)c3ccccc3C4=O)CC2)cc1)c1cccnc1
InChIInChI=1S/C29H26N6O4/c36-27(21-5-3-12-30-19-21)20-8-10-22(11-9-20)33-17-15-32(16-18-33)13-4-14-34-26-25(31-35(34)39)28(37)23-6-1-2-7-24(23)29(26)38/h1-3,5-12,19H,4,13-18H2/p+1
InChIKeyZLDLCAYDGNDBGQ-UHFFFAOYSA-O
XLogP2.34
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione (CID 130182439) is 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione is O=C(c1ccc(N2CCN(CCCn3c4c([nH][n+]3=O)C(=O)c3ccccc3C4=O)CC2)cc1)c1cccnc1.
What is the InChIKey of 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is ZLDLCAYDGNDBGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N6O4/c36-27(21-5-3-12-30-19-21)20-8-10-22(11-9-20)33-17-15-32(16-18-33)13-4-14-34-26-25(31-35(34)39)28(37)23-6-1-2-7-24(23)29(26)38/h1-3,5-12,19H,4,13-18H2/p+1.
What are the key properties of 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione?
2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 523.57 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[3-[4-[4-(pyridine-3-carbonyl)phenyl]piperazin-1-yl]propyl]-1H-benzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 130182439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).