2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone

C111H126Br4Cl5N12O7+ — CID 159287018

About 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone

2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (PubChem CID 159287018) has the molecular formula C111H126Br4Cl5N12O7+ and a molecular weight of 2237.19 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
• PubChem CID: 159287018
• Molecular Formula: C111H126Br4Cl5N12O7+
• Molecular Weight: 2237.19 g/mol
• Exact Mass: 2229.50
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cccc(Cl)c43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Cl)cc4CCc4cc(Cl)cc(Cl)c43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncccc4CCc4cc(Br)cc(Br)c43)CC2)CC1.C[n+]1ccc(CC(=O)N2CCC([C@H]3c4ncccc4CCc4cc(Cl)cc(Br)c43)CC2)cc1
• InChI: InChI=1S/C28H33Br2N3O2.C28H33BrClN3O2.C28H32Cl3N3O2.C27H28BrClN3O/c1-18(34)32-11-6-19(7-12-32)15-25(35)33-13-8-20(9-14-33)27-26-22(16-23(29)17-24(26)30)5-4-21-3-2-10-31-28(21)27;1-18(34)32-11-7-19(8-12-32)15-25(35)33-13-9-21(10-14-33)27-26-20(3-2-4-24(26)30)5-6-22-16-23(29)17-31-28(22)27;1-17(35)33-8-4-18(5-9-33)12-25(36)34-10-6-19(7-11-34)27-26-20(13-22(29)15-24(26)31)2-3-21-14-23(30)16-32-28(21)27;1-31-11-6-18(7-12-31)15-24(33)32-13-8-19(9-14-32)26-25-21(16-22(29)17-23(25)28)5-4-20-3-2-10-30-27(20)26/h2-3,10,16-17,19-20,27H,4-9,11-15H2,1H3;2-4,16-17,19,21,27H,5-15H2,1H3;13-16,18-19,27H,2-12H2,1H3;2-3,6-7,10-12,16-17,19,26H,4-5,8-9,13-15H2,1H3/q;;;+1/t3*27-;26-/m1111/s1
• InChIKey: SUBVBIUBIDLEEU-NOBBTBESSA-N
• XLogP: 22.53
• TPSA: 197.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.19
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (CID 159287018) is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cccc(Cl)c43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Cl)cc4CCc4cc(Cl)cc(Cl)c43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncccc4CCc4cc(Br)cc(Br)c43)CC2)CC1.C[n+]1ccc(CC(=O)N2CCC([C@H]3c4ncccc4CCc4cc(Cl)cc(Br)c43)CC2)cc1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The InChIKey is SUBVBIUBIDLEEU-NOBBTBESSA-N. The full InChI is InChI=1S/C28H33Br2N3O2.C28H33BrClN3O2.C28H32Cl3N3O2.C27H28BrClN3O/c1-18(34)32-11-6-19(7-12-32)15-25(35)33-13-8-20(9-14-33)27-26-22(16-23(29)17-24(26)30)5-4-21-3-2-10-31-28(21)27;1-18(34)32-11-7-19(8-12-32)15-25(35)33-13-9-21(10-14-33)27-26-20(3-2-4-24(26)30)5-6-22-16-23(29)17-31-28(22)27;1-17(35)33-8-4-18(5-9-33)12-25(36)34-10-6-19(7-11-34)27-26-20(13-22(29)15-24(26)31)2-3-21-14-23(30)16-32-28(21)27;1-31-11-6-18(7-12-31)15-24(33)32-13-8-19(9-14-32)26-25-21(16-22(29)17-23(25)28)5-4-20-3-2-10-30-27(20)26/h2-3,10,16-17,19-20,27H,4-9,11-15H2,1H3;2-4,16-17,19,21,27H,5-15H2,1H3;13-16,18-19,27H,2-12H2,1H3;2-3,6-7,10-12,16-17,19,26H,4-5,8-9,13-15H2,1H3/q;;;+1/t3*27-;26-/m1111/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone has a molecular weight of 2237.19 g/mol, XLogP of 22.53, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-15-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13,15-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,13,15-trichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]ethanone;1-[4-[(2R)-15-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 159287018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).