[4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate

C47H51N6O8P — CID 148711587

About [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate

[4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 148711587) has the molecular formula C47H51N6O8P and a molecular weight of 858.93 g/mol. Its IUPAC name is [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
• PubChem CID: 148711587
• Molecular Formula: C47H51N6O8P
• Molecular Weight: 858.93 g/mol
• Exact Mass: 858.35
• IUPAC Name: [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)N6CCCCC6)cc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C47H51N6O8P/c1-3-25-51-32-44(55)52-41(28-34-15-22-38(23-16-34)61-62(58,59)60)47(57)50(31-42(52)53(51)43(54)24-17-33-11-6-4-7-12-33)29-37-13-10-14-39-40(30-48(2)45(37)39)35-18-20-36(21-19-35)46(56)49-26-8-5-9-27-49/h3-4,6-7,10-16,18-23,30,41-42H,1,5,8-9,17,24-29,31-32H2,2H3,(H2,58,59,60)/t41-,42-/m0/s1
• InChIKey: NXIISDRLFASMCJ-COCZKOEFSA-N
• XLogP: 5.93
• TPSA: 156.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.93
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate (CID 148711587) is [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)N6CCCCC6)cc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?

The InChIKey is NXIISDRLFASMCJ-COCZKOEFSA-N. The full InChI is InChI=1S/C47H51N6O8P/c1-3-25-51-32-44(55)52-41(28-34-15-22-38(23-16-34)61-62(58,59)60)47(57)50(31-42(52)53(51)43(54)24-17-33-11-6-4-7-12-33)29-37-13-10-14-39-40(30-48(2)45(37)39)35-18-20-36(21-19-35)46(56)49-26-8-5-9-27-49/h3-4,6-7,10-16,18-23,30,41-42H,1,5,8-9,17,24-29,31-32H2,2H3,(H2,58,59,60)/t41-,42-/m0/s1.

What are the key properties of [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?

[4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 858.93 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(6S,9aS)-8-[[1-methyl-3-[4-(piperidine-1-carbonyl)phenyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 148711587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).