6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol

C30H36BrN3O4 — CID 145318857

About 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol

6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol (PubChem CID 145318857) has the molecular formula C30H36BrN3O4 and a molecular weight of 582.54 g/mol. Its IUPAC name is 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol
• PubChem CID: 145318857
• Molecular Formula: C30H36BrN3O4
• Molecular Weight: 582.54 g/mol
• Exact Mass: 581.19
• IUPAC Name: 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol
• SMILES: CO.COc1cncc2c1C1(O)C(CN3CCN(C)CC3)CC(c3ccccc3)C1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C29H32BrN3O3.CH4O/c1-32-12-14-33(15-13-32)19-22-16-24(20-6-4-3-5-7-20)29(21-8-10-23(30)11-9-21)28(22,34)27-25(35-2)17-31-18-26(27)36-29;1-2/h3-11,17-18,22,24,34H,12-16,19H2,1-2H3;2H,1H3
• InChIKey: ZYJZNYMFSFWUFX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 78.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol?

The IUPAC name of 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol (CID 145318857) is 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol.

What is the SMILES notation for 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol?

The canonical SMILES for 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol is CO.COc1cncc2c1C1(O)C(CN3CCN(C)CC3)CC(c3ccccc3)C1(c1ccc(Br)cc1)O2.

What is the InChIKey of 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol?

The InChIKey is ZYJZNYMFSFWUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O3.CH4O/c1-32-12-14-33(15-13-32)19-22-16-24(20-6-4-3-5-7-20)29(21-8-10-23(30)11-9-21)28(22,34)27-25(35-2)17-31-18-26(27)36-29;1-2/h3-11,17-18,22,24,34H,12-16,19H2,1-2H3;2H,1H3.

What are the key properties of 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol?

6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol has a molecular weight of 582.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-12-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;methanol is sourced from PubChem (CID 145318857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).