2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone

C35H43BrN12O2 — CID 89179459

About 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone

2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone (PubChem CID 89179459) has the molecular formula C35H43BrN12O2 and a molecular weight of 743.72 g/mol. Its IUPAC name is 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone
• PubChem CID: 89179459
• Molecular Formula: C35H43BrN12O2
• Molecular Weight: 743.72 g/mol
• Exact Mass: 742.28
• IUPAC Name: 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone
• SMILES: CN1CCN(CC(=O)N2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)CC1.O=C(CBr)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C20H27N7O.C15H16BrN5O/c1-24-8-10-25(11-9-24)13-18(28)26-6-3-15(4-7-26)27-14-23-17-12-22-20-16(19(17)27)2-5-21-20;16-7-13(22)20-5-2-10(3-6-20)21-9-19-12-8-18-15-11(14(12)21)1-4-17-15/h2,5,12,14-15H,3-4,6-11,13H2,1H3,(H,21,22);1,4,8-10H,2-3,5-7H2,(H,17,18)
• InChIKey: HEQLSTWESOPKQM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 140.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.72
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?

The IUPAC name of 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone (CID 89179459) is 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone is CN1CCN(CC(=O)N2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)CC1.O=C(CBr)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.

What is the InChIKey of 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?

The InChIKey is HEQLSTWESOPKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O.C15H16BrN5O/c1-24-8-10-25(11-9-24)13-18(28)26-6-3-15(4-7-26)27-14-23-17-12-22-20-16(19(17)27)2-5-21-20;16-7-13(22)20-5-2-10(3-6-20)21-9-19-12-8-18-15-11(14(12)21)1-4-17-15/h2,5,12,14-15H,3-4,6-11,13H2,1H3,(H,21,22);1,4,8-10H,2-3,5-7H2,(H,17,18).

What are the key properties of 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?

2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone has a molecular weight of 743.72 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone;2-(4-methylpiperazin-1-yl)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 89179459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).