4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C26H35N3O5 — CID 44565454

IUPAC4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIInChI=1S/C26H35N3O5/c1-17-15-26(2)16-19(30)21(17)22-23(26)25(32)29(24(22)31)34-14-6-9-27-10-12-28(13-11-27)18-7-4-5-8-20(18)33-3/h4-5,7-8,17,21-23H,6,9-16H2,1-3H3
InChIKeyVARSBEQERZZGBX-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.38
Rot. Bonds7

About 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565454) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565454
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCOc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIInChI=1S/C26H35N3O5/c1-17-15-26(2)16-19(30)21(17)22-23(26)25(32)29(24(22)31)34-14-6-9-27-10-12-28(13-11-27)18-7-4-5-8-20(18)33-3/h4-5,7-8,17,21-23H,6,9-16H2,1-3H3
InChIKeyVARSBEQERZZGBX-UHFFFAOYSA-N
XLogP2.38
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 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) is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is VARSBEQERZZGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-17-15-26(2)16-19(30)21(17)22-23(26)25(32)29(24(22)31)34-14-6-9-27-10-12-28(13-11-27)18-7-4-5-8-20(18)33-3/h4-5,7-8,17,21-23H,6,9-16H2,1-3H3.
What are the key properties of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 469.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).