(6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C37H40N6O5S — CID 59204534

About (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59204534) has the molecular formula C37H40N6O5S and a molecular weight of 682.84 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 59204534
• Molecular Formula: C37H40N6O5S
• Molecular Weight: 682.84 g/mol
• Exact Mass: 682.29
• IUPAC Name: (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: [3H]SN1CC(C(=O)C2CC2)c2cccc(CN3C[C@H]4N(C(=O)CN(CC=C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(O)cc4)C3=O)c21
• InChI: InChI=1S/C37H40N6O5S/c1-2-17-40-23-33(45)42-31(18-24-11-15-28(44)16-12-24)36(47)39(22-32(42)43(40)37(48)38-19-25-7-4-3-5-8-25)20-27-9-6-10-29-30(21-41(49)34(27)29)35(46)26-13-14-26/h2-12,15-16,26,30-32,44,49H,1,13-14,17-23H2,(H,38,48)/t30?,31-,32-/m0/s1/i49T
• InChIKey: HQPAQIMBYDAGDB-NRUTZURMSA-N
• XLogP: 3.86
• TPSA: 116.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.84
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59204534) is (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is [3H]SN1CC(C(=O)C2CC2)c2cccc(CN3C[C@H]4N(C(=O)CN(CC=C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(O)cc4)C3=O)c21.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is HQPAQIMBYDAGDB-NRUTZURMSA-N. The full InChI is InChI=1S/C37H40N6O5S/c1-2-17-40-23-33(45)42-31(18-24-11-15-28(44)16-12-24)36(47)39(22-32(42)43(40)37(48)38-19-25-7-4-3-5-8-25)20-27-9-6-10-29-30(21-41(49)34(27)29)35(46)26-13-14-26/h2-12,15-16,26,30-32,44,49H,1,13-14,17-23H2,(H,38,48)/t30?,31-,32-/m0/s1/i49T.

What are the key properties of (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 682.84 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[[3-(cyclopropanecarbonyl)-1-tritiosulfanyl-2,3-dihydroindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59204534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).