[8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C27H36N4O4 — CID 44565359

IUPAC[8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-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(c4ccccn4)CC3)C(=O)C12
InChIInChI=1S/C27H36N4O4/c1-18-16-27(35-20(3)32)17-19(2)22(18)23-24(27)26(34)31(25(23)33)11-7-6-10-29-12-14-30(15-13-29)21-8-4-5-9-28-21/h4-5,8-9,16,19,22-24H,6-7,10-15,17H2,1-3H3
InChIKeyIDQWWSHQGMFFLA-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.50
Rot. Bonds7

About [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 44565359) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID44565359
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name[8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-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(c4ccccn4)CC3)C(=O)C12
InChIInChI=1S/C27H36N4O4/c1-18-16-27(35-20(3)32)17-19(2)22(18)23-24(27)26(34)31(25(23)33)11-7-6-10-29-12-14-30(15-13-29)21-8-4-5-9-28-21/h4-5,8-9,16,19,22-24H,6-7,10-15,17H2,1-3H3
InChIKeyIDQWWSHQGMFFLA-UHFFFAOYSA-N
XLogP2.50
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-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 [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 44565359) is [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-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(c4ccccn4)CC3)C(=O)C12.
What is the InChIKey of [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is IDQWWSHQGMFFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-18-16-27(35-20(3)32)17-19(2)22(18)23-24(27)26(34)31(25(23)33)11-7-6-10-29-12-14-30(15-13-29)21-8-4-5-9-28-21/h4-5,8-9,16,19,22-24H,6-7,10-15,17H2,1-3H3.
What are the key properties of [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 480.61 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8,11-dimethyl-3,5-dioxo-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 44565359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).