3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

C60H70N8O6 — CID 159323948

About 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 159323948) has the molecular formula C60H70N8O6 and a molecular weight of 999.27 g/mol. Its IUPAC name is 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 159323948
• Molecular Formula: C60H70N8O6
• Molecular Weight: 999.27 g/mol
• Exact Mass: 998.54
• IUPAC Name: 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: C=CC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)c2O1.CCC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)c2O1
• InChI: InChI=1S/C30H36N4O3.C30H34N4O3/c2*1-5-30(4)17-23-15-22(26(35)8-7-24-19(2)14-20(3)33-29(24)36)16-25(28(23)37-30)21-6-9-27(32-18-21)34-12-10-31-11-13-34/h6,9,14-16,18,31H,5,7-8,10-13,17H2,1-4H3,(H,33,36);5-6,9,14-16,18,31H,1,7-8,10-13,17H2,2-4H3,(H,33,36)
• InChIKey: LECSMJNSBUTGSO-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.27
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 159323948) is 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

The canonical SMILES for 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is C=CC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)c2O1.CCC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)c2O1.

What is the InChIKey of 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is LECSMJNSBUTGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3.C30H34N4O3/c2*1-5-30(4)17-23-15-22(26(35)8-7-24-19(2)14-20(3)33-29(24)36)16-25(28(23)37-30)21-6-9-27(32-18-21)34-12-10-31-11-13-34/h6,9,14-16,18,31H,5,7-8,10-13,17H2,1-4H3,(H,33,36);5-6,9,14-16,18,31H,1,7-8,10-13,17H2,2-4H3,(H,33,36).

What are the key properties of 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?

3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 999.27 g/mol, XLogP of 8.54, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-ethenyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;3-[3-[2-ethyl-2-methyl-7-(6-piperazin-1-yl-3-pyridinyl)-3H-1-benzofuran-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 159323948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).