[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

C28H37N3O6 — CID 44565421

IUPAC[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
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIInChI=1S/C28H37N3O6/c1-18-16-28(37-20(3)32)17-19(2)23(18)24-25(28)27(34)31(26(24)33)36-15-7-10-29-11-13-30(14-12-29)21-8-5-6-9-22(21)35-4/h5-6,8-9,16,19,23-25H,7,10-15,17H2,1-4H3
InChIKeyBCUJSRIQDWAGJM-UHFFFAOYSA-N
MW511.62 g/mol
LogP2.66
Rot. Bonds8

About [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

[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 (PubChem CID 44565421) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID44565421
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name[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
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIInChI=1S/C28H37N3O6/c1-18-16-28(37-20(3)32)17-19(2)23(18)24-25(28)27(34)31(26(24)33)36-15-7-10-29-11-13-30(14-12-29)21-8-5-6-9-22(21)35-4/h5-6,8-9,16,19,23-25H,7,10-15,17H2,1-4H3
InChIKeyBCUJSRIQDWAGJM-UHFFFAOYSA-N
XLogP2.66
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [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 with MolForge

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Related Compounds

[4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-8,8-dimethyl-3,5,11-trioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 10256308
1-Ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565334
1-Methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44565335
[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
[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-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565454
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride
CID 52940530
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771339
[17-(2-Methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate
CID 379878
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086479

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1.
What is the InChIKey of [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?
The InChIKey is BCUJSRIQDWAGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-18-16-28(37-20(3)32)17-19(2)23(18)24-25(28)27(34)31(26(24)33)36-15-7-10-29-11-13-30(14-12-29)21-8-5-6-9-22(21)35-4/h5-6,8-9,16,19,23-25H,7,10-15,17H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 511.62 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 44565421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).