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

C27H37N3O3 — CID 44565405

IUPAC4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H37N3O3/c1-19-16-27(2)17-21(31)22(19)23-24(27)26(33)30(25(23)32)11-7-6-10-28-12-14-29(15-13-28)18-20-8-4-3-5-9-20/h3-5,8-9,19,22-24H,6-7,10-18H2,1-2H3
InChIKeyHPEQTWUGEGMZOI-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.82
Rot. Bonds7

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

4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565405) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565405
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H37N3O3/c1-19-16-27(2)17-21(31)22(19)23-24(27)26(33)30(25(23)32)11-7-6-10-28-12-14-29(15-13-28)18-20-8-4-3-5-9-20/h3-5,8-9,19,22-24H,6-7,10-18H2,1-2H3
InChIKeyHPEQTWUGEGMZOI-UHFFFAOYSA-N
XLogP2.82
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565405) is 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12.
What is the InChIKey of 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is HPEQTWUGEGMZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-19-16-27(2)17-21(31)22(19)23-24(27)26(33)30(25(23)32)11-7-6-10-28-12-14-29(15-13-28)18-20-8-4-3-5-9-20/h3-5,8-9,19,22-24H,6-7,10-18H2,1-2H3.
What are the key properties of 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 451.61 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).