[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane

C56H74B2Cl2N8O2 — CID 157163765

About [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane

[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane (PubChem CID 157163765) has the molecular formula C56H74B2Cl2N8O2 and a molecular weight of 983.79 g/mol. Its IUPAC name is [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane.

Molecular Properties

• Compound Name: [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane
• PubChem CID: 157163765
• Molecular Formula: C56H74B2Cl2N8O2
• Molecular Weight: 983.79 g/mol
• Exact Mass: 982.55
• IUPAC Name: [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane
• SMILES: C.C.CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCCn3ccnc3C)c3cccnc32)CC1
• InChI: InChI=1S/C27H34BClN4O.C27H32BClN4O.2CH4/c2*1-19-30-12-16-32(19)13-4-5-21-17-22-18-23(29)7-8-24(22)26(27-25(21)6-3-11-31-27)20-9-14-33(15-10-20)28(2)34;;/h3,6-8,11-12,16,18,20-21,26,34H,4-5,9-10,13-15,17H2,1-2H3;3,6-8,11-12,16-18,20,26,34H,4-5,9-10,13-15H2,1-2H3;2*1H4
• InChIKey: AMRCIUCBVHSWOB-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 108.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.79
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane?

The IUPAC name of [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane (CID 157163765) is [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane.

What is the SMILES notation for [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane?

The canonical SMILES for [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane is C.C.CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3ccnc3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCCn3ccnc3C)c3cccnc32)CC1.

What is the InChIKey of [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane?

The InChIKey is AMRCIUCBVHSWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BClN4O.C27H32BClN4O.2CH4/c2*1-19-30-12-16-32(19)13-4-5-21-17-22-18-23(29)7-8-24(22)26(27-25(21)6-3-11-31-27)20-9-14-33(15-10-20)28(2)34;;/h3,6-8,11-12,16,18,20-21,26,34H,4-5,9-10,13-15,17H2,1-2H3;3,6-8,11-12,16-18,20,26,34H,4-5,9-10,13-15H2,1-2H3;2*1H4.

What are the key properties of [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane?

[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane has a molecular weight of 983.79 g/mol, XLogP of 12.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid;[4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid;methane is sourced from PubChem (CID 157163765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).