prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

C36H45FN6O7 — CID 142956438

About prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (PubChem CID 142956438) has the molecular formula C36H45FN6O7 and a molecular weight of 692.79 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
• PubChem CID: 142956438
• Molecular Formula: C36H45FN6O7
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.33
• IUPAC Name: prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
• SMILES: C=CCOC(=O)NCCC[C@H]1C(=O)N(CCc2ccc(OC(=C)C)c(OC(=C)C)c2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C36H45FN6O7/c1-7-19-48-36(47)38-17-8-9-29-34(45)41(18-16-26-12-15-30(49-24(2)3)31(20-26)50-25(4)5)22-32-42(29)33(44)23-40(6)43(32)35(46)39-21-27-10-13-28(37)14-11-27/h7,10-15,20,29,32H,1-2,4,8-9,16-19,21-23H2,3,5-6H3,(H,38,47)(H,39,46)/t29-,32-/m0/s1
• InChIKey: OBOVKSCIHFQJAO-NYDCQLBNSA-N
• XLogP: 4.32
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (CID 142956438) is prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is C=CCOC(=O)NCCC[C@H]1C(=O)N(CCc2ccc(OC(=C)C)c(OC(=C)C)c2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.

What is the InChIKey of prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The InChIKey is OBOVKSCIHFQJAO-NYDCQLBNSA-N. The full InChI is InChI=1S/C36H45FN6O7/c1-7-19-48-36(47)38-17-8-9-29-34(45)41(18-16-26-12-15-30(49-24(2)3)31(20-26)50-25(4)5)22-32-42(29)33(44)23-40(6)43(32)35(46)39-21-27-10-13-28(37)14-11-27/h7,10-15,20,29,32H,1-2,4,8-9,16-19,21-23H2,3,5-6H3,(H,38,47)(H,39,46)/t29-,32-/m0/s1.

What are the key properties of prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate has a molecular weight of 692.79 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is sourced from PubChem (CID 142956438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).