6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol

C40H44Br2N6O3 — CID 91129618

About 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol

6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol (PubChem CID 91129618) has the molecular formula C40H44Br2N6O3 and a molecular weight of 816.64 g/mol. Its IUPAC name is 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol.

Molecular Properties

• Compound Name: 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol
• PubChem CID: 91129618
• Molecular Formula: C40H44Br2N6O3
• Molecular Weight: 816.64 g/mol
• Exact Mass: 814.18
• IUPAC Name: 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol
• SMILES: CN1CCN(C2c3ccccc3C=C(CO)c3cc(Br)cnc32)CC1.CN1CCN(C2c3ccccc3C=C(COO)c3cc(Br)cnc32)CC1
• InChI: InChI=1S/C20H22BrN3O2.C20H22BrN3O/c1-23-6-8-24(9-7-23)20-17-5-3-2-4-14(17)10-15(13-26-25)18-11-16(21)12-22-19(18)20;1-23-6-8-24(9-7-23)20-17-5-3-2-4-14(17)10-15(13-25)18-11-16(21)12-22-19(18)20/h2-5,10-12,20,25H,6-9,13H2,1H3;2-5,10-12,20,25H,6-9,13H2,1H3
• InChIKey: VTMHELYJDYESJH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 88.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol?

The IUPAC name of 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol (CID 91129618) is 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol.

What is the SMILES notation for 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol?

The canonical SMILES for 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol is CN1CCN(C2c3ccccc3C=C(CO)c3cc(Br)cnc32)CC1.CN1CCN(C2c3ccccc3C=C(COO)c3cc(Br)cnc32)CC1.

What is the InChIKey of 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol?

The InChIKey is VTMHELYJDYESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2.C20H22BrN3O/c1-23-6-8-24(9-7-23)20-17-5-3-2-4-14(17)10-15(13-26-25)18-11-16(21)12-22-19(18)20;1-23-6-8-24(9-7-23)20-17-5-3-2-4-14(17)10-15(13-25)18-11-16(21)12-22-19(18)20/h2-5,10-12,20,25H,6-9,13H2,1H3;2-5,10-12,20,25H,6-9,13H2,1H3.

What are the key properties of 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol?

6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol has a molecular weight of 816.64 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-9-(hydroperoxymethyl)-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene;[6-bromo-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl]methanol is sourced from PubChem (CID 91129618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).