[4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone

C59H79BBr2Cl2N8O3 — CID 161436372

About [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone

[4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 161436372) has the molecular formula C59H79BBr2Cl2N8O3 and a molecular weight of 1189.86 g/mol. Its IUPAC name is [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

• Compound Name: [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
• PubChem CID: 161436372
• Molecular Formula: C59H79BBr2Cl2N8O3
• Molecular Weight: 1189.86 g/mol
• Exact Mass: 1186.41
• IUPAC Name: [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone
• SMILES: CCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCN(B(C)O)CC1.CCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCNCC1
• InChI: InChI=1S/C30H41BBrClN4O2.C29H38BrClN4O/c1-3-4-5-26-20-35(14-15-37(26)28(38)16-21-10-12-36(13-11-21)31(2)39)30-27-9-8-25(33)18-22(27)6-7-23-17-24(32)19-34-29(23)30;1-2-3-4-25-19-34(13-14-35(25)27(36)15-20-9-11-32-12-10-20)29-26-8-7-24(31)17-21(26)5-6-22-16-23(30)18-33-28(22)29/h8-9,17-19,21,26,30,39H,3-7,10-16,20H2,1-2H3;7-8,16-18,20,25,29,32H,2-6,9-15,19H2,1H3/t26-,30?;25-,29?/m00/s1
• InChIKey: VYRUBCYCAUWQJR-LOXTVMBVSA-N
• XLogP: 11.38
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.86
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?

The IUPAC name of [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone (CID 161436372) is [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone.

What is the SMILES notation for [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?

The canonical SMILES for [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone is CCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCN(B(C)O)CC1.CCCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CC1CCNCC1.

What is the InChIKey of [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?

The InChIKey is VYRUBCYCAUWQJR-LOXTVMBVSA-N. The full InChI is InChI=1S/C30H41BBrClN4O2.C29H38BrClN4O/c1-3-4-5-26-20-35(14-15-37(26)28(38)16-21-10-12-36(13-11-21)31(2)39)30-27-9-8-25(33)18-22(27)6-7-23-17-24(32)19-34-29(23)30;1-2-3-4-25-19-34(13-14-35(25)27(36)15-20-9-11-32-12-10-20)29-26-8-7-24(31)17-21(26)5-6-22-16-23(30)18-33-28(22)29/h8-9,17-19,21,26,30,39H,3-7,10-16,20H2,1-2H3;7-8,16-18,20,25,29,32H,2-6,9-15,19H2,1H3/t26-,30?;25-,29?/m00/s1.

What are the key properties of [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone?

[4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 1189.86 g/mol, XLogP of 11.38, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid;1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-butylpiperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 161436372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).