4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H25N3O3 — CID 5159100

IUPAC4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-7,16-17,19-20H,8-14H2
InChIKeyBUUOCVUUFNCAHL-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.14
Rot. Bonds4

About 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5159100) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5159100
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-7,16-17,19-20H,8-14H2
InChIKeyBUUOCVUUFNCAHL-UHFFFAOYSA-N
XLogP1.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 2924797
2-[1-Oxo-3-phenyl-1-(1-piperidinyl)-2-propanyl]-3A,4,7,7A-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2925123
N-benzyl-2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanamide
CID 2925838
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2950407
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 3239481
2-{2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3240992
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-1,2,3,4-tetrahydronaphthalen-1-ylacetamide
CID 3242710
2-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3244446
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585
N-benzyl-N-butyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 4608154

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5159100) is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BUUOCVUUFNCAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-7,16-17,19-20H,8-14H2.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 379.46 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5159100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).