4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one

C24H28N6O3 — CID 53088385

IUPAC4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
SMILESCCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CNCC2
InChIInChI=1S/C24H28N6O3/c1-3-29-21-8-9-25-14-19(21)24(33)30-22(29)20(15-26-30)23(32)28-12-10-27(11-13-28)18-6-4-17(5-7-18)16(2)31/h4-7,15,25H,3,8-14H2,1-2H3
InChIKeyAUTBKEUPNFELPB-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.33
Rot. Bonds4

About 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one

4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one (PubChem CID 53088385) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
PubChem CID53088385
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
SMILESCCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CNCC2
InChIInChI=1S/C24H28N6O3/c1-3-29-21-8-9-25-14-19(21)24(33)30-22(29)20(15-26-30)23(32)28-12-10-27(11-13-28)18-6-4-17(5-7-18)16(2)31/h4-7,15,25H,3,8-14H2,1-2H3
InChIKeyAUTBKEUPNFELPB-UHFFFAOYSA-N
XLogP1.33
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one with MolForge

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Related Compounds

2-ethyl-8-oxo-N-[4-(trifluoromethoxy)phenyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide;hydrochloride
CID 146060399
1-[4-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 72849446
1-[4-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17408119
1-[4-[4-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 77094797
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-chloro-1,3-dihydroindol-2-one
CID 57334366
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
5-ethyl-7-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]quinoxalin-4-one
CID 53186637
1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 71824798
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(furan-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121025855
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026860
1-[4-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 25332880

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one (CID 53088385) is 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one is CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CNCC2.
What is the InChIKey of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The InChIKey is AUTBKEUPNFELPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-3-29-21-8-9-25-14-19(21)24(33)30-22(29)20(15-26-30)23(32)28-12-10-27(11-13-28)18-6-4-17(5-7-18)16(2)31/h4-7,15,25H,3,8-14H2,1-2H3.
What are the key properties of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one has a molecular weight of 448.53 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-ethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 53088385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).