[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

C27H35N3O5 — CID 44565434

IUPAC[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
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O5/c1-18-16-27(35-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)34-15-7-10-28-11-13-29(14-12-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3
InChIKeyTWMICGSNKYQXQR-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.65
Rot. Bonds7

About [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

[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 (PubChem CID 44565434) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID44565434
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name[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
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O5/c1-18-16-27(35-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)34-15-7-10-28-11-13-29(14-12-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3
InChIKeyTWMICGSNKYQXQR-UHFFFAOYSA-N
XLogP2.65
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate with MolForge

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Related Compounds

[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
[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
[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565421
[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
[(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
[(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 25198927
[(1S,7R)-4-[3-[4-(4-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 25199073

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of [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?
The InChIKey is TWMICGSNKYQXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-18-16-27(35-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)34-15-7-10-28-11-13-29(14-12-28)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)propoxy]-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)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 481.59 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 44565434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).