3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C68H84BBrN8O8 — CID 161479854

About 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 161479854) has the molecular formula C68H84BBrN8O8 and a molecular weight of 1232.18 g/mol. Its IUPAC name is 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

• Compound Name: 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
• PubChem CID: 161479854
• Molecular Formula: C68H84BBrN8O8
• Molecular Weight: 1232.18 g/mol
• Exact Mass: 1230.57
• IUPAC Name: 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
• SMILES: CC1(C)OB(c2ccc(N3CCNCC3)nc2)OC1(C)C.Cc1cc(C)c(CCC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)c3c(c2)C2(CCCC2)CO3)c(=O)[nH]1.Cc1cc(C)c(CCC(=O)c2cc(Br)c3c(c2)C2(CCCC2)CO3)c(=O)[nH]1
• InChI: InChI=1S/C31H36N4O3.C22H24BrNO3.C15H24BN3O2/c1-20-15-21(2)34-30(37)24(20)6-7-27(36)23-16-25(29-26(17-23)31(19-38-29)9-3-4-10-31)22-5-8-28(33-18-22)35-13-11-32-12-14-35;1-13-9-14(2)24-21(26)16(13)5-6-19(25)15-10-17-20(18(23)11-15)27-12-22(17)7-3-4-8-22;1-14(2)15(3,4)21-16(20-14)12-5-6-13(18-11-12)19-9-7-17-8-10-19/h5,8,15-18,32H,3-4,6-7,9-14,19H2,1-2H3,(H,34,37);9-11H,3-8,12H2,1-2H3,(H,24,26);5-6,11,17H,7-10H2,1-4H3
• InChIKey: WEFFAONSLJWEJD-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.18
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

The IUPAC name of 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 161479854) is 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

What is the SMILES notation for 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

The canonical SMILES for 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CC1(C)OB(c2ccc(N3CCNCC3)nc2)OC1(C)C.Cc1cc(C)c(CCC(=O)c2cc(-c3ccc(N4CCNCC4)nc3)c3c(c2)C2(CCCC2)CO3)c(=O)[nH]1.Cc1cc(C)c(CCC(=O)c2cc(Br)c3c(c2)C2(CCCC2)CO3)c(=O)[nH]1.

What is the InChIKey of 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

The InChIKey is WEFFAONSLJWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3.C22H24BrNO3.C15H24BN3O2/c1-20-15-21(2)34-30(37)24(20)6-7-27(36)23-16-25(29-26(17-23)31(19-38-29)9-3-4-10-31)22-5-8-28(33-18-22)35-13-11-32-12-14-35;1-13-9-14(2)24-21(26)16(13)5-6-19(25)15-10-17-20(18(23)11-15)27-12-22(17)7-3-4-8-22;1-14(2)15(3,4)21-16(20-14)12-5-6-13(18-11-12)19-9-7-17-8-10-19/h5,8,15-18,32H,3-4,6-7,9-14,19H2,1-2H3,(H,34,37);9-11H,3-8,12H2,1-2H3,(H,24,26);5-6,11,17H,7-10H2,1-4H3.

What are the key properties of 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 1232.18 g/mol, XLogP of 10.05, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(7-bromospiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-oxo-3-[7-(6-piperazin-1-yl-3-pyridinyl)spiro[2H-1-benzofuran-3,1'-cyclopentane]-5-yl]propyl]-1H-pyridin-2-one;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 161479854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).