2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione

C26H29N5O3 — CID 130182523

IUPAC2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC5CC(C2)C543)CC1
InChIInChI=1S/C26H29N5O3/c32-23-19-4-1-2-5-20(19)24(33)22-21(23)27-31(34)30(22)7-3-6-28-8-10-29(11-9-28)25-14-17-12-16-13-18(15-25)26(16,17)25/h1-2,4-5,16-18H,3,6-15H2
InChIKeyJYYOBCAZCOXUDL-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.49
Rot. Bonds5

About 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione

2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 130182523) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID130182523
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC5CC(C2)C543)CC1
InChIInChI=1S/C26H29N5O3/c32-23-19-4-1-2-5-20(19)24(33)22-21(23)27-31(34)30(22)7-3-6-28-8-10-29(11-9-28)25-14-17-12-16-13-18(15-25)26(16,17)25/h1-2,4-5,16-18H,3,6-15H2
InChIKeyJYYOBCAZCOXUDL-UHFFFAOYSA-N
XLogP1.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 130328525
3-[3-[4-(3-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 71030269
3-[3-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 25196297
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 71030172
1-[3-[4-(4-methyl-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione
CID 130328513
3-[3-(1-oxa-9-azaspiro[4.5]decan-8-yl)propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 140906535
3-[3-[4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 70837365
2-oxido-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione
CID 25195637
3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 130328503
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
6-[3-(4-methylpiperazin-1-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 54581116
3-(2-hydroxy-4,5,8,9-tetraoxo-1H-benzo[f]benzotriazol-3-yl)propyl-trimethylazanium;2-oxido-3-(phenoxymethoxymethyl)benzo[f]benzotriazol-2-ium-4,9-dione
CID 165009561

Frequently Asked Questions

What is the IUPAC name of 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione (CID 130182523) is 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione is O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC5CC(C2)C543)CC1.
What is the InChIKey of 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is JYYOBCAZCOXUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-23-19-4-1-2-5-20(19)24(33)22-21(23)27-31(34)30(22)7-3-6-28-8-10-29(11-9-28)25-14-17-12-16-13-18(15-25)26(16,17)25/h1-2,4-5,16-18H,3,6-15H2.
What are the key properties of 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione?
2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 459.55 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-3-[3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 130182523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).