2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium

C39H43N8O5+ — CID 163702951

About 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium

2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium (PubChem CID 163702951) has the molecular formula C39H43N8O5+ and a molecular weight of 703.82 g/mol. Its IUPAC name is 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium.

Molecular Properties

• Compound Name: 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium
• PubChem CID: 163702951
• Molecular Formula: C39H43N8O5+
• Molecular Weight: 703.82 g/mol
• Exact Mass: 703.34
• IUPAC Name: 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)C5CC5)nn(C/C=[NH+]/C)c34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C39H42N8O5/c1-3-19-44-25-34(49)46-32(21-26-12-16-30(48)17-13-26)38(51)43(24-33(46)47(44)39(52)41-22-27-8-5-4-6-9-27)23-29-10-7-11-31-35(37(50)28-14-15-28)42-45(36(29)31)20-18-40-2/h3-13,16-18,28,32-33,48H,1,14-15,19-25H2,2H3,(H,41,52)/p+1/b40-18+/t32-,33-/m0/s1
• InChIKey: KCPTYQRZAHKRQE-SWMSDMLRSA-O
• XLogP: 1.85
• TPSA: 145.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.82
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium?

The IUPAC name of 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium (CID 163702951) is 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium.

What is the SMILES notation for 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium?

The canonical SMILES for 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)C5CC5)nn(C/C=[NH+]/C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium?

The InChIKey is KCPTYQRZAHKRQE-SWMSDMLRSA-O. The full InChI is InChI=1S/C39H42N8O5/c1-3-19-44-25-34(49)46-32(21-26-12-16-30(48)17-13-26)38(51)43(24-33(46)47(44)39(52)41-22-27-8-5-4-6-9-27)23-29-10-7-11-31-35(37(50)28-14-15-28)42-45(36(29)31)20-18-40-2/h3-13,16-18,28,32-33,48H,1,14-15,19-25H2,2H3,(H,41,52)/p+1/b40-18+/t32-,33-/m0/s1.

What are the key properties of 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium?

2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium has a molecular weight of 703.82 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-3-(cyclopropanecarbonyl)indazol-1-yl]ethylidene-methylazanium is sourced from PubChem (CID 163702951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).