7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide

C45H51N9O5 — CID 153056148

About 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide

7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide (PubChem CID 153056148) has the molecular formula C45H51N9O5 and a molecular weight of 797.96 g/mol. Its IUPAC name is 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide
• PubChem CID: 153056148
• Molecular Formula: C45H51N9O5
• Molecular Weight: 797.96 g/mol
• Exact Mass: 797.40
• IUPAC Name: 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C45H51N9O5/c1-5-23-52-30-42(57)53-38(25-32-14-18-35(55)19-15-32)45(59)51(29-40(53)54(52)41(56)21-16-31-10-7-6-8-11-31)27-33-12-9-13-36-37(28-50(4)43(33)36)44(58)48-34-17-20-39(47-26-34)46-22-24-49(2)3/h5-15,17-20,26,28,38,40,55H,1,16,21-25,27,29-30H2,2-4H3,(H,46,47)(H,48,58)/t38-,40-/m0/s1
• InChIKey: VINOJUBHXRZMFW-HHDOLNPSSA-N
• XLogP: 4.49
• TPSA: 146.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide?

The IUPAC name of 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide (CID 153056148) is 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide.

What is the SMILES notation for 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide?

The canonical SMILES for 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NCCN(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide?

The InChIKey is VINOJUBHXRZMFW-HHDOLNPSSA-N. The full InChI is InChI=1S/C45H51N9O5/c1-5-23-52-30-42(57)53-38(25-32-14-18-35(55)19-15-32)45(59)51(29-40(53)54(52)41(56)21-16-31-10-7-6-8-11-31)27-33-12-9-13-36-37(28-50(4)43(33)36)44(58)48-34-17-20-39(47-26-34)46-22-24-49(2)3/h5-15,17-20,26,28,38,40,55H,1,16,21-25,27,29-30H2,2-4H3,(H,46,47)(H,48,58)/t38-,40-/m0/s1.

What are the key properties of 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide?

7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide has a molecular weight of 797.96 g/mol, XLogP of 4.49, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 153056148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).