12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C48H48N10O2 — CID 137031973

About 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 137031973) has the molecular formula C48H48N10O2 and a molecular weight of 796.98 g/mol. Its IUPAC name is 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

• Compound Name: 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
• PubChem CID: 137031973
• Molecular Formula: C48H48N10O2
• Molecular Weight: 796.98 g/mol
• Exact Mass: 796.40
• IUPAC Name: 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
• SMILES: CC/C(=C\C=C(/C)C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(CN2CCNCC2)cc1)Cc1cnc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)[nH]1
• InChI: InChI=1S/C48H48N10O2/c1-3-29(25-33-26-50-46(51-33)41-43(31-9-5-4-6-10-31)53-37-14-8-12-35-40(37)45(41)55-57-48(35)60)16-15-28(2)38-42(32-19-17-30(18-20-32)27-58-23-21-49-22-24-58)52-36-13-7-11-34-39(36)44(38)54-56-47(34)59/h4-20,26,38,41-43,49,52-53H,3,21-25,27H2,1-2H3,(H,50,51)(H,56,59)(H,57,60)/b28-15+,29-16+
• InChIKey: ZDCCRAIQEPOOSK-QSXCDPBRSA-N
• XLogP: 7.36
• TPSA: 159.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.98
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

The IUPAC name of 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 137031973) is 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

What is the SMILES notation for 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

The canonical SMILES for 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CC/C(=C\C=C(/C)C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(CN2CCNCC2)cc1)Cc1cnc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)[nH]1.

What is the InChIKey of 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

The InChIKey is ZDCCRAIQEPOOSK-QSXCDPBRSA-N. The full InChI is InChI=1S/C48H48N10O2/c1-3-29(25-33-26-50-46(51-33)41-43(31-9-5-4-6-10-31)53-37-14-8-12-35-40(37)45(41)55-57-48(35)60)16-15-28(2)38-42(32-19-17-30(18-20-32)27-58-23-21-49-22-24-58)52-36-13-7-11-34-39(36)44(38)54-56-47(34)59/h4-20,26,38,41-43,49,52-53H,3,21-25,27H2,1-2H3,(H,50,51)(H,56,59)(H,57,60)/b28-15+,29-16+.

What are the key properties of 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 796.98 g/mol, XLogP of 7.36, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-[(2E,4E)-2-ethyl-5-[4-oxo-11-[4-(piperazin-1-ylmethyl)phenyl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]hexa-2,4-dienyl]-1H-imidazol-2-yl]-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 137031973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).