[4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate

C54H55IN6O6 — CID 156853542

About [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate

[4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate (PubChem CID 156853542) has the molecular formula C54H55IN6O6 and a molecular weight of 1010.97 g/mol. Its IUPAC name is [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate.

Molecular Properties

• Compound Name: [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate
• PubChem CID: 156853542
• Molecular Formula: C54H55IN6O6
• Molecular Weight: 1010.97 g/mol
• Exact Mass: 1010.32
• IUPAC Name: [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate
• SMILES: O=C(CCCCCCCCCCI)Oc1ccc(C#CC2C(=O)N(Cc3cccc4ccccc34)CC3N2C(=O)CN(Cc2cc(-c4ccccc4)no2)N3C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C54H55IN6O6/c55-33-16-6-4-2-1-3-5-13-26-52(63)66-45-30-27-40(28-31-45)29-32-49-53(64)58(36-44-24-17-23-42-20-14-15-25-47(42)44)38-50-60(49)51(62)39-59(61(50)54(65)56-35-41-18-9-7-10-19-41)37-46-34-48(57-67-46)43-21-11-8-12-22-43/h7-12,14-15,17-25,27-28,30-31,34,49-50H,1-6,13,16,26,33,35-39H2,(H,56,65)
• InChIKey: GUFOPRDWEAIWCS-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 128.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.97
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate?

The IUPAC name of [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate (CID 156853542) is [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate.

What is the SMILES notation for [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate?

The canonical SMILES for [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate is O=C(CCCCCCCCCCI)Oc1ccc(C#CC2C(=O)N(Cc3cccc4ccccc34)CC3N2C(=O)CN(Cc2cc(-c4ccccc4)no2)N3C(=O)NCc2ccccc2)cc1.

What is the InChIKey of [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate?

The InChIKey is GUFOPRDWEAIWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55IN6O6/c55-33-16-6-4-2-1-3-5-13-26-52(63)66-45-30-27-40(28-31-45)29-32-49-53(64)58(36-44-24-17-23-42-20-14-15-25-47(42)44)38-50-60(49)51(62)39-59(61(50)54(65)56-35-41-18-9-7-10-19-41)37-46-34-48(57-67-46)43-21-11-8-12-22-43/h7-12,14-15,17-25,27-28,30-31,34,49-50H,1-6,13,16,26,33,35-39H2,(H,56,65).

What are the key properties of [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate?

[4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate has a molecular weight of 1010.97 g/mol, XLogP of 9.91, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethynyl]phenyl] 11-iodoundecanoate is sourced from PubChem (CID 156853542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).