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

C25H33N3O4 — CID 44565455

IUPAC1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C25H33N3O4/c1-17-15-25(2)16-19(29)20(17)21-22(25)24(31)28(23(21)30)32-14-6-9-26-10-12-27(13-11-26)18-7-4-3-5-8-18/h3-5,7-8,17,20-22H,6,9-16H2,1-2H3
InChIKeyJXBYZKQDZBIQDJ-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.37
Rot. Bonds6

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

1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565455) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565455
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C25H33N3O4/c1-17-15-25(2)16-19(29)20(17)21-22(25)24(31)28(23(21)30)32-14-6-9-26-10-12-27(13-11-26)18-7-4-3-5-8-18/h3-5,7-8,17,20-22H,6,9-16H2,1-2H3
InChIKeyJXBYZKQDZBIQDJ-UHFFFAOYSA-N
XLogP2.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565455) is 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is JXBYZKQDZBIQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17-15-25(2)16-19(29)20(17)21-22(25)24(31)28(23(21)30)32-14-6-9-26-10-12-27(13-11-26)18-7-4-3-5-8-18/h3-5,7-8,17,20-22H,6,9-16H2,1-2H3.
What are the key properties of 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 439.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).