N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C51H68BBr2Cl2N5O3 — CID 91031534

About N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 91031534) has the molecular formula C51H68BBr2Cl2N5O3 and a molecular weight of 1040.66 g/mol. Its IUPAC name is N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 91031534
• Molecular Formula: C51H68BBr2Cl2N5O3
• Molecular Weight: 1040.66 g/mol
• Exact Mass: 1037.32
• IUPAC Name: N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: CCC(CN1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1CCCOC)NB(C)O.COCCC[C@H]1CC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1
• InChI: InChI=1S/C28H40BBrClN3O2.C23H28BrClN2O/c1-4-24(33-29(2)35)18-34-12-11-20(16-25(34)6-5-13-36-3)27-26-10-9-23(31)15-19(26)7-8-21-14-22(30)17-32-28(21)27;1-28-10-2-3-20-13-16(8-9-26-20)22-21-7-6-19(25)12-15(21)4-5-17-11-18(24)14-27-23(17)22/h9-10,14-15,17,20,24-25,27,33,35H,4-8,11-13,16,18H2,1-3H3;6-7,11-12,14,16,20,22,26H,2-5,8-10,13H2,1H3/t20?,24?,25-,27?;16?,20-,22?/m00/s1
• InChIKey: OXJNZDZLHCXQSP-DWJGAPANSA-N
• XLogP: 11.24
• TPSA: 91.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.66
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The IUPAC name of N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 91031534) is N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

What is the SMILES notation for N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The canonical SMILES for N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CCC(CN1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1CCCOC)NB(C)O.COCCC[C@H]1CC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1.

What is the InChIKey of N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The InChIKey is OXJNZDZLHCXQSP-DWJGAPANSA-N. The full InChI is InChI=1S/C28H40BBrClN3O2.C23H28BrClN2O/c1-4-24(33-29(2)35)18-34-12-11-20(16-25(34)6-5-13-36-3)27-26-10-9-23(31)15-19(26)7-8-21-14-22(30)17-32-28(21)27;1-28-10-2-3-20-13-16(8-9-26-20)22-21-7-6-19(25)12-15(21)4-5-17-11-18(24)14-27-23(17)22/h9-10,14-15,17,20,24-25,27,33,35H,4-8,11-13,16,18H2,1-3H3;6-7,11-12,14,16,20,22,26H,2-5,8-10,13H2,1H3/t20?,24?,25-,27?;16?,20-,22?/m00/s1.

What are the key properties of N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 1040.66 g/mol, XLogP of 11.24, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 91031534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).