1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C27H37N3O5 — CID 44565334

IUPAC1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCOC12CCC(C(=O)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C12
InChIInChI=1S/C27H37N3O5/c1-3-35-27-11-10-19(21(31)18-27)23-24(27)26(33)30(25(23)32)13-7-6-12-28-14-16-29(17-15-28)20-8-4-5-9-22(20)34-2/h4-5,8-9,19,23-24H,3,6-7,10-18H2,1-2H3
InChIKeyLXYMAMBIGFXLBY-UHFFFAOYSA-N
MW483.61 g/mol
LogP2.36
Rot. Bonds9

About 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565334) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565334
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCOC12CCC(C(=O)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C12
InChIInChI=1S/C27H37N3O5/c1-3-35-27-11-10-19(21(31)18-27)23-24(27)26(33)30(25(23)32)13-7-6-12-28-14-16-29(17-15-28)20-8-4-5-9-22(20)34-2/h4-5,8-9,19,23-24H,3,6-7,10-18H2,1-2H3
InChIKeyLXYMAMBIGFXLBY-UHFFFAOYSA-N
XLogP2.36
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10502507
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-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565379
[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
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565419
[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-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-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771337
4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 49771339

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 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) is 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CCOC12CCC(C(=O)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C12.
What is the InChIKey of 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is LXYMAMBIGFXLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-3-35-27-11-10-19(21(31)18-27)23-24(27)26(33)30(25(23)32)13-7-6-12-28-14-16-29(17-15-28)20-8-4-5-9-22(20)34-2/h4-5,8-9,19,23-24H,3,6-7,10-18H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 483.61 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).