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

C25H33N3O3 — CID 44565420

IUPAC1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C25H33N3O3/c1-17-15-25(2)16-19(29)20(17)21-22(25)24(31)28(23(21)30)10-6-9-26-11-13-27(14-12-26)18-7-4-3-5-8-18/h3-5,7-8,17,20-22H,6,9-16H2,1-2H3
InChIKeyFCUKEHVAKLVDOY-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.43
Rot. Bonds5

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

1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565420) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565420
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C25H33N3O3/c1-17-15-25(2)16-19(29)20(17)21-22(25)24(31)28(23(21)30)10-6-9-26-11-13-27(14-12-26)18-7-4-3-5-8-18/h3-5,7-8,17,20-22H,6,9-16H2,1-2H3
InChIKeyFCUKEHVAKLVDOY-UHFFFAOYSA-N
XLogP2.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)propyl]-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)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565420) is 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-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)propyl]-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)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is FCUKEHVAKLVDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17-15-25(2)16-19(29)20(17)21-22(25)24(31)28(23(21)30)10-6-9-26-11-13-27(14-12-26)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)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 423.56 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).