[8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C27H35N3O4 — CID 44565418

IUPAC[8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O4/c1-18-16-27(34-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)11-7-10-28-12-14-29(15-13-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3
InChIKeyWYGBIRAMGFCIIV-UHFFFAOYSA-N
MW465.59 g/mol
LogP2.72
Rot. Bonds6

About [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 44565418) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID44565418
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name[8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O4/c1-18-16-27(34-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)11-7-10-28-12-14-29(15-13-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3
InChIKeyWYGBIRAMGFCIIV-UHFFFAOYSA-N
XLogP2.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate with MolForge

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Related Compounds

[4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565336
[8,11-Dimethyl-3,5-dioxo-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565360
[4-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565361
[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565406
[8,11-Dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565434
[4-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565435
[4-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565436
[4-[4-(4-Benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565378
[4-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3,5,8-trioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 129904011
11-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione
CID 11408726
[(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 25197918
[(1S,7R)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 25198355

Frequently Asked Questions

What is the IUPAC name of [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 44565418) is [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is WYGBIRAMGFCIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18-16-27(34-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)11-7-10-28-12-14-29(15-13-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3.
What are the key properties of [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 465.59 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 44565418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).