6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol

C41H44Br2N4O2 — CID 157128391

About 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol

6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol (PubChem CID 157128391) has the molecular formula C41H44Br2N4O2 and a molecular weight of 784.64 g/mol. Its IUPAC name is 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol.

Molecular Properties

• Compound Name: 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol
• PubChem CID: 157128391
• Molecular Formula: C41H44Br2N4O2
• Molecular Weight: 784.64 g/mol
• Exact Mass: 782.18
• IUPAC Name: 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol
• SMILES: COc1cc(C)cc2c1C(=C1CCNCC1)c1ncc(Br)cc1CC2.Cc1cc(O)c2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1
• InChI: InChI=1S/C21H23BrN2O.C20H21BrN2O/c1-13-9-15-3-4-16-11-17(22)12-24-21(16)20(14-5-7-23-8-6-14)19(15)18(10-13)25-2;1-12-8-14-2-3-15-10-16(21)11-23-20(15)19(18(14)17(24)9-12)13-4-6-22-7-5-13/h9-12,23H,3-8H2,1-2H3;8-11,22,24H,2-7H2,1H3
• InChIKey: AITQRUOWHRXRFX-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.64
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol?

The IUPAC name of 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol (CID 157128391) is 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol.

What is the SMILES notation for 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol?

The canonical SMILES for 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol is COc1cc(C)cc2c1C(=C1CCNCC1)c1ncc(Br)cc1CC2.Cc1cc(O)c2c(c1)CCc1cc(Br)cnc1C2=C1CCNCC1.

What is the InChIKey of 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol?

The InChIKey is AITQRUOWHRXRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O.C20H21BrN2O/c1-13-9-15-3-4-16-11-17(22)12-24-21(16)20(14-5-7-23-8-6-14)19(15)18(10-13)25-2;1-12-8-14-2-3-15-10-16(21)11-23-20(15)19(18(14)17(24)9-12)13-4-6-22-7-5-13/h9-12,23H,3-8H2,1-2H3;8-11,22,24H,2-7H2,1H3.

What are the key properties of 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol?

6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol has a molecular weight of 784.64 g/mol, XLogP of 8.59, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;6-bromo-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-15-ol is sourced from PubChem (CID 157128391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).