(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C43H49N7O5 — CID 161000493

About (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 161000493) has the molecular formula C43H49N7O5 and a molecular weight of 743.91 g/mol. Its IUPAC name is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

• Compound Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• PubChem CID: 161000493
• Molecular Formula: C43H49N7O5
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.38
• IUPAC Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC6CCN(C)C6C5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C43H49N7O5/c1-4-20-48-28-40(53)49-36(22-30-13-16-33(51)17-14-30)43(55)47(27-38(49)50(48)39(52)18-15-29-9-6-5-7-10-29)24-32-11-8-12-34-35(25-45(3)41(32)34)42(54)46-23-31-19-21-44(2)37(31)26-46/h4-14,16-17,25,31,36-38,51H,1,15,18-24,26-28H2,2-3H3/t31?,36-,37?,38-/m0/s1
• InChIKey: TVUPSPHESWAFNZ-NMSRELDCSA-N
• XLogP: 3.65
• TPSA: 112.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The IUPAC name of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 161000493) is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

What is the SMILES notation for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The canonical SMILES for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC6CCN(C)C6C5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The InChIKey is TVUPSPHESWAFNZ-NMSRELDCSA-N. The full InChI is InChI=1S/C43H49N7O5/c1-4-20-48-28-40(53)49-36(22-30-13-16-33(51)17-14-30)43(55)47(27-38(49)50(48)39(52)18-15-29-9-6-5-7-10-29)24-32-11-8-12-34-35(25-45(3)41(32)34)42(54)46-23-31-19-21-44(2)37(31)26-46/h4-14,16-17,25,31,36-38,51H,1,15,18-24,26-28H2,2-3H3/t31?,36-,37?,38-/m0/s1.

What are the key properties of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 743.91 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 161000493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).