[4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C29H39N3O4 — CID 44565378

IUPAC[4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C29H39N3O4/c1-20-17-29(36-22(3)33)18-21(2)24(20)25-26(29)28(35)32(27(25)34)12-8-7-11-30-13-15-31(16-14-30)19-23-9-5-4-6-10-23/h4-6,9-10,17,21,24-26H,7-8,11-16,18-19H2,1-3H3
InChIKeyXBSXKHOEIJSSGQ-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.10
Rot. Bonds8

About [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 44565378) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID44565378
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name[4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C29H39N3O4/c1-20-17-29(36-22(3)33)18-21(2)24(20)25-26(29)28(35)32(27(25)34)12-8-7-11-30-13-15-31(16-14-30)19-23-9-5-4-6-10-23/h4-6,9-10,17,21,24-26H,7-8,11-16,18-19H2,1-3H3
InChIKeyXBSXKHOEIJSSGQ-UHFFFAOYSA-N
XLogP3.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 44565378) is [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12.
What is the InChIKey of [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is XBSXKHOEIJSSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-20-17-29(36-22(3)33)18-21(2)24(20)25-26(29)28(35)32(27(25)34)12-8-7-11-30-13-15-31(16-14-30)19-23-9-5-4-6-10-23/h4-6,9-10,17,21,24-26H,7-8,11-16,18-19H2,1-3H3.
What are the key properties of [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 493.65 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 44565378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).