3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

C74H94BBrN10O12 — CID 162138390

About 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 162138390) has the molecular formula C74H94BBrN10O12 and a molecular weight of 1406.34 g/mol. Its IUPAC name is 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 162138390
• Molecular Formula: C74H94BBrN10O12
• Molecular Weight: 1406.34 g/mol
• Exact Mass: 1404.63
• IUPAC Name: 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: C=CC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2O1.C=CC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(Br)c2O1.CC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
• InChI: InChI=1S/C34H41N5O5.C21H22BrNO3.C19H31BN4O4/c1-8-34(7)18-24-16-23(28(40)10-9-26-21(2)15-22(3)37-30(26)41)17-27(29(24)43-34)25-19-35-31(36-20-25)38-11-13-39(14-12-38)32(42)44-33(4,5)6;1-5-21(4)11-15-9-14(10-17(22)19(15)26-21)18(24)7-6-16-12(2)8-13(3)23-20(16)25;1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h8,15-17,19-20H,1,9-14,18H2,2-7H3,(H,37,41);5,8-10H,1,6-7,11H2,2-4H3,(H,23,25);12-13H,8-11H2,1-7H3
• InChIKey: ZJPDTSSMJXQDIA-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 253.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.34
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 162138390) is 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is C=CC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2O1.C=CC1(C)Cc2cc(C(=O)CCc3c(C)cc(C)[nH]c3=O)cc(Br)c2O1.CC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.

What is the InChIKey of 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is ZJPDTSSMJXQDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5.C21H22BrNO3.C19H31BN4O4/c1-8-34(7)18-24-16-23(28(40)10-9-26-21(2)15-22(3)37-30(26)41)17-27(29(24)43-34)25-19-35-31(36-20-25)38-11-13-39(14-12-38)32(42)44-33(4,5)6;1-5-21(4)11-15-9-14(10-17(22)19(15)26-21)18(24)7-6-16-12(2)8-13(3)23-20(16)25;1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h8,15-17,19-20H,1,9-14,18H2,2-7H3,(H,37,41);5,8-10H,1,6-7,11H2,2-4H3,(H,23,25);12-13H,8-11H2,1-7H3.

What are the key properties of 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?

3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 1406.34 g/mol, XLogP of 11.48, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 4-[5-[5-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162138390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).