1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C25H33N3O5 — CID 44565335

IUPAC1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(OC)(CC4)C3C2=O)CC1
InChIInChI=1S/C25H33N3O5/c1-31-20-7-4-3-6-19(20)27-15-13-26(14-16-27)12-5-17-33-28-23(29)21-18-8-10-25(32-2,11-9-18)22(21)24(28)30/h3-4,6-8,10,18,21-22H,5,9,11-17H2,1-2H3
InChIKeyUIPXVRQAUIPYIL-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.11
Rot. Bonds8

About 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 44565335) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID44565335
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(OC)(CC4)C3C2=O)CC1
InChIInChI=1S/C25H33N3O5/c1-31-20-7-4-3-6-19(20)27-15-13-26(14-16-27)12-5-17-33-28-23(29)21-18-8-10-25(32-2,11-9-18)22(21)24(28)30/h3-4,6-8,10,18,21-22H,5,9,11-17H2,1-2H3
InChIKeyUIPXVRQAUIPYIL-UHFFFAOYSA-N
XLogP2.11
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.11
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'}

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Related Compounds

(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9887185
[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
N-[2-{4-(2-Methoxyphenyl)-piperazin-1-yl}-ethyl]-3-cyclohexyl-pyrrolidine-2,5-dione
CID 25266785
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
[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[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
CID 49860212

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 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) is 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(OC)(CC4)C3C2=O)CC1.
What is the InChIKey of 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is UIPXVRQAUIPYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-31-20-7-4-3-6-19(20)27-15-13-26(14-16-27)12-5-17-33-28-23(29)21-18-8-10-25(32-2,11-9-18)22(21)24(28)30/h3-4,6-8,10,18,21-22H,5,9,11-17H2,1-2H3.
What are the key properties of 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 455.56 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 44565335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).