8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

C24H23N3O4 — CID 12899690

IUPAC8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCN(C(=O)c5ccccc5)CC4)ccc3c1=O)CCC2
InChIInChI=1S/C24H23N3O4/c28-22-18-8-9-20(17-7-4-10-27(21(17)18)15-19(22)24(30)31)25-11-13-26(14-12-25)23(29)16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2,(H,30,31)
InChIKeyZEBJCIFQODKDIP-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.61
Rot. Bonds3

About 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 12899690) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID12899690
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(N4CCN(C(=O)c5ccccc5)CC4)ccc3c1=O)CCC2
InChIInChI=1S/C24H23N3O4/c28-22-18-8-9-20(17-7-4-10-27(21(17)18)15-19(22)24(30)31)25-11-13-26(14-12-25)23(29)16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2,(H,30,31)
InChIKeyZEBJCIFQODKDIP-UHFFFAOYSA-N
XLogP2.61
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid with MolForge

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Related Compounds

4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 13269516
8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 23310745
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
CID 30132708
sodium 4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylate
CID 23707410
5-(4-benzoylpiperazin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 13236332
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 22417137
phenyl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121038151
1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50895960
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (CID 12899690) is 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is O=C(O)c1cn2c3c(c(N4CCN(C(=O)c5ccccc5)CC4)ccc3c1=O)CCC2.
What is the InChIKey of 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is ZEBJCIFQODKDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-22-18-8-9-20(17-7-4-10-27(21(17)18)15-19(22)24(30)31)25-11-13-26(14-12-25)23(29)16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2,(H,30,31).
What are the key properties of 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 12899690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).